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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:45:30 UTC

Update Date

2021-09-26 22:59:59 UTC

HMDB ID

HMDB0249253

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine

Description

bis(7)-tacrine, also known as B7T, belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. Bis(7)-tacrine is an acetylcholinesterase (AChE)inhibitor (IC50 0.40 nM, >1,000 times more potent than tacrine). bis(7)-tacrine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n'-di-1,2,3,4-tetrahydroacridin-9-ylheptane-1,7-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05031423352D          

 37 42  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
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 28 24  1  0  0  0  0
 29 19  1  0  0  0  0
 29 25  2  0  0  0  0
 30 20  2  0  0  0  0
 30 26  1  0  0  0  0
 31 21  1  0  0  0  0
 31 27  2  0  0  0  0
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 33 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 22  1  4  0  0  0
 34 32  2  0  0  0  0
 35 23  1  4  0  0  0
 35 33  2  0  0  0  0
 36 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 37 31  1  0  0  0  0
M  END

HMDB0249253
     RDKit          3D
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine
 77 82  0  0  0  0  0  0  0  0999 V2000
   -6.3150   -3.5327   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -3.6058    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4567   -2.2049   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8129    0.2427   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7602    2.2577   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
M  END


  Mrv0541 05031423352D          

 37 42  0  0  0  0            999 V2000
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   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  2  0  0  0  0
 28 24  1  0  0  0  0
 29 19  1  0  0  0  0
 29 25  2  0  0  0  0
 30 20  2  0  0  0  0
 30 26  1  0  0  0  0
 31 21  1  0  0  0  0
 31 27  2  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 22  1  4  0  0  0
 34 32  2  0  0  0  0
 35 23  1  4  0  0  0
 35 33  2  0  0  0  0
 36 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 37 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249253

> <DATABASE_NAME>
hmdb

> <SMILES>
C(CCCN=C1C2=C(CCCC2)NC2=CC=CC=C12)CCCN=C1C2=C(CCCC2)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)

> <INCHI_KEY>
ITZOKHKOFJOBFS-UHFFFAOYSA-N

> <FORMULA>
C33H40N4

> <MOLECULAR_WEIGHT>
492.6975

> <EXACT_MASS>
492.3252973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
61.63047254731175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N7-bis(1,2,3,4,9,10-hexahydroacridin-9-ylidene)heptane-1,7-diamine

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
7.014015237666665

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.702023855483151

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.702023855483151

> <JCHEM_PKA_STRONGEST_BASIC>
10.956546030885148

> <JCHEM_POLAR_SURFACE_AREA>
48.78

> <JCHEM_REFRACTIVITY>
160.28699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1,N7-bis(2,3,4,10-tetrahydro-1H-acridin-9-ylidene)heptane-1,7-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249253
     RDKit          3D
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine
 77 82  0  0  0  0  0  0  0  0999 V2000
   -6.3150   -3.5327   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -3.6058    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -2.4716    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -1.2523    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.1103    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -0.0646    1.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -0.6258    2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -1.2748    1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -0.1744    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -0.6161    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -1.6438   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567   -2.2049   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.2555   -2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -0.2386   -1.7927 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    0.2427   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444   -0.4105   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    0.2676   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681    1.5830    0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602    2.2577   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    3.6310   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434    4.3686   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    3.7001   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    2.3558   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.6568   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646   -0.5519    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -1.7447    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145   -2.4498    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.8400   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    1.0812    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663    1.1027   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333   -0.0187   -0.9261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8941   -1.1794   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248   -2.3203   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9105    2.4060   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    3.2278   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    3.1591   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    2.3295    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8322   -4.4538   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -4.5463    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618   -2.5334    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -1.2537    3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    0.2349    3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -2.0448    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -1.6951    2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    0.6625    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    0.2155    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156   -1.0574    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.2943   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.5159   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -1.3327   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -2.9578   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -2.8142   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.8846   -3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -1.9442   -3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474    2.0846    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    4.1145    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    5.4318   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    4.3056   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    1.8464   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6468   -0.9669   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675   -0.0178    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4735   -2.4216    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2763   -1.3111    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -3.5273    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -2.4038    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -2.4244   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685   -2.0013   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0024    0.0564   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289   -2.2691   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4644    2.1613   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196    2.9873   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    4.2880   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    2.9211   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    4.1818   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    2.7442   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    2.1377    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    2.9262    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 30 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 33  1  1  0
 32  4  1  0
 24 15  1  0
 37 29  1  0
 28 16  1  0
 24 19  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 31 68  1  0
 33 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1   12                                                       
CONECT    3    1   13                                                       
CONECT    4    8   14                                                       
CONECT    5    9   15                                                       
CONECT    6   10   16                                                       
CONECT    7   11   17                                                       
CONECT    8    4   18                                                       
CONECT    9    5   19                                                       
CONECT   10    6   20                                                       
CONECT   11    7   21                                                       
CONECT   12    2   22                                                       
CONECT   13    3   23                                                       
CONECT   14    4   24                                                       
CONECT   15    5   25                                                       
CONECT   16    6   26                                                       
CONECT   17    7   27                                                       
CONECT   18    8   28                                                       
CONECT   19    9   29                                                       
CONECT   20   10   30                                                       
CONECT   21   11   31                                                       
CONECT   22   12   34                                                       
CONECT   23   13   35                                                       
CONECT   24   14   28   32                                                  
CONECT   25   15   29   32                                                  
CONECT   26   16   30   33                                                  
CONECT   27   17   31   33                                                  
CONECT   28   18   24   36                                                  
CONECT   29   19   25   36                                                  
CONECT   30   20   26   37                                                  
CONECT   31   21   27   37                                                  
CONECT   32   24   25   34                                                  
CONECT   33   26   27   35                                                  
CONECT   34   22   32                                                       
CONECT   35   23   33                                                       
CONECT   36   28   29                                                       
CONECT   37   30   31                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

COMPND    HMDB0249253
HETATM    1  C1  UNL     1      -6.315  -3.533  -0.110  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.283  -3.606   0.805  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.554  -2.472   1.153  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.857  -1.252   0.581  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.142  -0.110   0.914  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.223  -0.065   1.701  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.365  -0.626   2.588  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.161  -1.275   1.890  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.479  -0.174   1.148  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.761  -0.616   0.385  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.381  -1.644  -0.611  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.457  -2.205  -1.461  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.195  -1.256  -2.355  1.00  0.00           C  
HETATM   14  N2  UNL     1       2.869  -0.239  -1.793  1.00  0.00           N  
HETATM   15  C13 UNL     1       3.813   0.243  -1.231  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.944  -0.411  -0.848  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.984   0.268  -0.199  1.00  0.00           C  
HETATM   18  N3  UNL     1       5.868   1.583   0.051  1.00  0.00           N  
HETATM   19  C16 UNL     1       4.760   2.258  -0.317  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.642   3.631  -0.066  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.543   4.369  -0.427  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.499   3.700  -1.076  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.591   2.356  -1.332  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.713   1.657  -0.951  1.00  0.00           C  
HETATM   25  C22 UNL     1       7.165  -0.552   0.170  1.00  0.00           C  
HETATM   26  C23 UNL     1       6.628  -1.745   0.963  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.515  -2.450   0.269  1.00  0.00           C  
HETATM   28  C25 UNL     1       5.180  -1.840  -1.089  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.539   1.081   0.268  1.00  0.00           C  
HETATM   30  C27 UNL     1      -5.566   1.103  -0.630  1.00  0.00           C  
HETATM   31  N4  UNL     1      -6.233  -0.019  -0.926  1.00  0.00           N  
HETATM   32  C28 UNL     1      -5.894  -1.179  -0.338  1.00  0.00           C  
HETATM   33  C29 UNL     1      -6.625  -2.320  -0.685  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.911   2.406  -1.258  1.00  0.00           C  
HETATM   35  C31 UNL     1      -4.718   3.228  -1.614  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.577   3.159  -0.659  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.829   2.329   0.569  1.00  0.00           C  
HETATM   38  H1  UNL     1      -6.832  -4.454  -0.327  1.00  0.00           H  
HETATM   39  H2  UNL     1      -5.007  -4.546   1.283  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.762  -2.533   1.856  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.741  -1.254   3.431  1.00  0.00           H  
HETATM   42  H5  UNL     1      -1.847   0.235   3.170  1.00  0.00           H  
HETATM   43  H6  UNL     1      -1.551  -2.045   1.223  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.518  -1.695   2.679  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.255   0.662   1.835  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.188   0.215   0.382  1.00  0.00           H  
HETATM   47  H10 UNL     1       1.516  -1.057   1.072  1.00  0.00           H  
HETATM   48  H11 UNL     1       1.197   0.294  -0.018  1.00  0.00           H  
HETATM   49  H12 UNL     1      -0.045  -2.516  -0.027  1.00  0.00           H  
HETATM   50  H13 UNL     1      -0.487  -1.333  -1.256  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.979  -2.958  -2.175  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.190  -2.814  -0.902  1.00  0.00           H  
HETATM   53  H16 UNL     1       1.426  -0.885  -3.170  1.00  0.00           H  
HETATM   54  H17 UNL     1       2.797  -1.944  -3.052  1.00  0.00           H  
HETATM   55  H18 UNL     1       6.647   2.085   0.536  1.00  0.00           H  
HETATM   56  H19 UNL     1       5.459   4.115   0.433  1.00  0.00           H  
HETATM   57  H20 UNL     1       3.452   5.432  -0.233  1.00  0.00           H  
HETATM   58  H21 UNL     1       1.646   4.306  -1.349  1.00  0.00           H  
HETATM   59  H22 UNL     1       1.797   1.846  -1.825  1.00  0.00           H  
HETATM   60  H23 UNL     1       7.647  -0.967  -0.749  1.00  0.00           H  
HETATM   61  H24 UNL     1       7.867  -0.018   0.826  1.00  0.00           H  
HETATM   62  H25 UNL     1       7.473  -2.422   1.231  1.00  0.00           H  
HETATM   63  H26 UNL     1       6.276  -1.311   1.941  1.00  0.00           H  
HETATM   64  H27 UNL     1       5.774  -3.527   0.172  1.00  0.00           H  
HETATM   65  H28 UNL     1       4.577  -2.404   0.863  1.00  0.00           H  
HETATM   66  H29 UNL     1       4.352  -2.424  -1.480  1.00  0.00           H  
HETATM   67  H30 UNL     1       6.069  -2.001  -1.769  1.00  0.00           H  
HETATM   68  H31 UNL     1      -7.002   0.056  -1.613  1.00  0.00           H  
HETATM   69  H32 UNL     1      -7.429  -2.269  -1.397  1.00  0.00           H  
HETATM   70  H33 UNL     1      -6.464   2.161  -2.207  1.00  0.00           H  
HETATM   71  H34 UNL     1      -6.620   2.987  -0.640  1.00  0.00           H  
HETATM   72  H35 UNL     1      -5.070   4.288  -1.767  1.00  0.00           H  
HETATM   73  H36 UNL     1      -4.355   2.921  -2.638  1.00  0.00           H  
HETATM   74  H37 UNL     1      -3.266   4.182  -0.306  1.00  0.00           H  
HETATM   75  H38 UNL     1      -2.668   2.744  -1.153  1.00  0.00           H  
HETATM   76  H39 UNL     1      -2.848   2.138   1.048  1.00  0.00           H  
HETATM   77  H40 UNL     1      -4.425   2.926   1.318  1.00  0.00           H  
CONECT    1    2    2   33   38
CONECT    2    3   39
CONECT    3    4    4   40
CONECT    4    5   32
CONECT    5    6    6   29
CONECT    6    7
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   15
CONECT   15   16   24
CONECT   16   17   17   28
CONECT   17   18   25
CONECT   18   19   55
CONECT   19   20   20   24
CONECT   20   21   56
CONECT   21   22   22   57
CONECT   22   23   58
CONECT   23   24   24   59
CONECT   25   26   60   61
CONECT   26   27   62   63
CONECT   27   28   64   65
CONECT   28   66   67
CONECT   29   30   30   37
CONECT   30   31   34
CONECT   31   32   68
CONECT   32   33   33
CONECT   33   69
CONECT   34   35   70   71
CONECT   35   36   72   73
CONECT   36   37   74   75
CONECT   37   76   77
END

HMDB0249253
     RDKit          3D
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine
 77 82  0  0  0  0  0  0  0  0999 V2000
   -6.3150   -3.5327   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -3.6058    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -2.4716    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -1.2523    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.1103    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -0.0646    1.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -0.6258    2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -1.2748    1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -0.1744    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -0.6161    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -1.6438   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567   -2.2049   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.2555   -2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -0.2386   -1.7927 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    0.2427   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444   -0.4105   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    0.2676   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681    1.5830    0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602    2.2577   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    3.6310   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434    4.3686   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    3.7001   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    2.3558   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.6568   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646   -0.5519    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -1.7447    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145   -2.4498    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.8400   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    1.0812    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663    1.1027   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333   -0.0187   -0.9261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8941   -1.1794   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248   -2.3203   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9105    2.4060   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    3.2278   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    3.1591   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    2.3295    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8322   -4.4538   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -4.5463    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618   -2.5334    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -1.2537    3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    0.2349    3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -2.0448    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -1.6951    2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    0.6625    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    0.2155    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156   -1.0574    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.2943   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.5159   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -1.3327   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -2.9578   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -2.8142   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.8846   -3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -1.9442   -3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474    2.0846    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    4.1145    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    5.4318   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    4.3056   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    1.8464   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6468   -0.9669   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675   -0.0178    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4735   -2.4216    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2763   -1.3111    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -3.5273    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -2.4038    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -2.4244   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685   -2.0013   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0024    0.0564   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289   -2.2691   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4644    2.1613   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196    2.9873   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    4.2880   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    2.9211   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    4.1818   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    2.7442   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    2.1377    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    2.9262    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 30 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 33  1  1  0
 32  4  1  0
 24 15  1  0
 37 29  1  0
 28 16  1  0
 24 19  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 31 68  1  0
 33 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
B7T	ChEBI
Bis(7)-tetrahydroaminacrine	ChEBI
Heptylene-bis(tacrine)	ChEBI
N,N'-bis(1,2,3,4-tetrahydro-9-acridinyl)-1,7-heptanediamine	ChEBI
Bis-7-tacrine	ChEMBL
Bis(7)-cognitin	MeSH
1,7-N-Heptylene-bis-9,9'-amino-1,2,3,4-tetrahydroacridine	MeSH

Chemical Formula

C₃₃H₄₀N₄

Average Molecular Weight

492.6975

Monoisotopic Molecular Weight

492.3252973

IUPAC Name

N1,N7-bis(1,2,3,4,9,10-hexahydroacridin-9-ylidene)heptane-1,7-diamine

Traditional Name

N1,N7-bis(2,3,4,10-tetrahydro-1H-acridin-9-ylidene)heptane-1,7-diamine

CAS Registry Number

Not Available

SMILES

C(CCCN=C1C2=C(CCCC2)NC2=CC=CC=C12)CCCN=C1C2=C(CCCC2)NC2=CC=CC=C12

InChI Identifier

InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)

InChI Key

ITZOKHKOFJOBFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridines

Alternative Parents

Substituents

Acridine
4-aminoquinoline
Aminoquinoline
Aminopyridine
Secondary aliphatic/aromatic amine
Benzenoid
Pyridine
Heteroaromatic compound
Azacycle
Secondary amine
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.77	ALOGPS
logP	7.01	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	15.7	ChemAxon
pKa (Strongest Basic)	10.96	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	48.78 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	160.29 m³·mol⁻¹	ChemAxon
Polarizability	61.63 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	241.867	30932474
DeepCCS	[M+Na]+	217.433	30932474
AllCCS	[M+H]+	223.0	32859911
AllCCS	[M+H-H2O]+	221.6	32859911
AllCCS	[M+NH4]+	224.3	32859911
AllCCS	[M+Na]+	224.7	32859911
AllCCS	[M-H]-	203.2	32859911
AllCCS	[M+Na-2H]-	204.9	32859911
AllCCS	[M+HCOO]-	206.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine	C(CCCN=C1C2=C(CCCC2)NC2=CC=CC=C12)CCCN=C1C2=C(CCCC2)NC2=CC=CC=C12	5139.3	Standard polar	33892256
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine	C(CCCN=C1C2=C(CCCC2)NC2=CC=CC=C12)CCCN=C1C2=C(CCCC2)NC2=CC=CC=C12	4585.4	Standard non polar	33892256
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine	C(CCCN=C1C2=C(CCCC2)NC2=CC=CC=C12)CCCN=C1C2=C(CCCC2)NC2=CC=CC=C12	4746.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine,1TMS,isomer #1	C[Si](C)(C)N1C2=C(CCCC2)C(=NCCCCCCCN=C2C3=C(CCCC3)[NH]C3=CC=CC=C23)C2=CC=CC=C21	4632.8	Semi standard non polar	33892256
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine,1TMS,isomer #1	C[Si](C)(C)N1C2=C(CCCC2)C(=NCCCCCCCN=C2C3=C(CCCC3)[NH]C3=CC=CC=C23)C2=CC=CC=C21	4310.2	Standard non polar	33892256
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine,1TMS,isomer #1	C[Si](C)(C)N1C2=C(CCCC2)C(=NCCCCCCCN=C2C3=C(CCCC3)[NH]C3=CC=CC=C23)C2=CC=CC=C21	5759.8	Standard polar	33892256
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine,2TMS,isomer #1	C[Si](C)(C)N1C2=C(CCCC2)C(=NCCCCCCCN=C2C3=C(CCCC3)N([Si](C)(C)C)C3=CC=CC=C23)C2=CC=CC=C21	4628.8	Semi standard non polar	33892256
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine,2TMS,isomer #1	C[Si](C)(C)N1C2=C(CCCC2)C(=NCCCCCCCN=C2C3=C(CCCC3)N([Si](C)(C)C)C3=CC=CC=C23)C2=CC=CC=C21	4295.9	Standard non polar	33892256
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine,2TMS,isomer #1	C[Si](C)(C)N1C2=C(CCCC2)C(=NCCCCCCCN=C2C3=C(CCCC3)N([Si](C)(C)C)C3=CC=CC=C23)C2=CC=CC=C21	5374.9	Standard polar	33892256
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=C(CCCC2)C(=NCCCCCCCN=C2C3=C(CCCC3)[NH]C3=CC=CC=C23)C2=CC=CC=C21	4757.7	Semi standard non polar	33892256
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=C(CCCC2)C(=NCCCCCCCN=C2C3=C(CCCC3)[NH]C3=CC=CC=C23)C2=CC=CC=C21	4480.1	Standard non polar	33892256
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=C(CCCC2)C(=NCCCCCCCN=C2C3=C(CCCC3)[NH]C3=CC=CC=C23)C2=CC=CC=C21	5752.7	Standard polar	33892256
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=C(CCCC2)C(=NCCCCCCCN=C2C3=C(CCCC3)N([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C2=CC=CC=C21	4843.2	Semi standard non polar	33892256
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=C(CCCC2)C(=NCCCCCCCN=C2C3=C(CCCC3)N([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C2=CC=CC=C21	4596.6	Standard non polar	33892256
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=C(CCCC2)C(=NCCCCCCCN=C2C3=C(CCCC3)N([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C2=CC=CC=C21	5342.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-0790000000-e1f491254a876c4a52e5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine 10V, Positive-QTOF	splash10-0006-0000900000-033a31a4cb180c9c7c71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine 20V, Positive-QTOF	splash10-0006-0012900000-78ac8920423562785421	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine 40V, Positive-QTOF	splash10-01t9-0920000000-cea227767e5c8c2b2782	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine 10V, Negative-QTOF	splash10-0006-0000900000-7ba93f65167e60fc60f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine 20V, Negative-QTOF	splash10-0006-0000900000-77f0b2e1724a1d8d1050	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine 40V, Negative-QTOF	splash10-0002-0890000000-749d5841c0254875ba8c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

138435

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine (HMDB0249253)

MOL for HMDB0249253 (N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine)

3D MOL for HMDB0249253 (N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine)

3D SDF for HMDB0249253 (N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine)

3D-SDF for HMDB0249253 (N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine)

PDB for HMDB0249253 (N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine)

3D PDB for HMDB0249253 (N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine)

SMILES for HMDB0249253 (N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine)

INCHI for HMDB0249253 (N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine)

Structure for HMDB0249253 (N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine)

3D Structure for HMDB0249253 (N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra