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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:30:31 UTC

Update Date

2021-09-26 23:09:27 UTC

HMDB ID

HMDB0254986

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide

Description

N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Based on a literature review a small amount of articles have been published on N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-guanidinoethyl)-5-isoquinolinesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide 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

HMDB0254986
     RDKit          3D
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide
 35 36  0  0  0  0  0  0  0  0999 V2000
    4.3435    0.3574    0.5852 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969   -0.9513    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -1.5598    2.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -1.5880    0.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -1.0016   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.0282   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.6699   -1.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    1.8492   -0.7548 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.0560    2.4995   -1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    2.9279   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    1.1819    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    1.5913    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    1.0661    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    0.1051    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301   -0.3279    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822   -1.3009    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -1.6971   -1.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -1.2120   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -0.2347   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    0.2071   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    0.6452   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    1.0322    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -1.1249    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -2.4506    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -1.8480   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -0.5784   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    0.7387    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.5324    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    1.1232   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    2.3605    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    1.3928    3.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.3295    2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284   -1.7180    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -1.5169   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.1958   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
M  END

  Mrv1652309112116302D          

 20 21  0  0  0  0            999 V2000
   -0.7145   -1.2375    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254986

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N5O2S/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16)

> <INCHI_KEY>
MZNDNBFMSVMUCX-UHFFFAOYSA-N

> <FORMULA>
C12H15N5O2S

> <MOLECULAR_WEIGHT>
293.35

> <EXACT_MASS>
293.094645917

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.440421931537806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N''-[2-(isoquinoline-5-sulfonamido)ethyl]guanidine

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-1.0104929115896575

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.03148497386427

> <JCHEM_PKA_STRONGEST_BASIC>
11.32335373500543

> <JCHEM_POLAR_SURFACE_AREA>
123.46

> <JCHEM_REFRACTIVITY>
75.7775

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-[2-(isoquinoline-5-sulfonamido)ethyl]guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254986
     RDKit          3D
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide
 35 36  0  0  0  0  0  0  0  0999 V2000
    4.3435    0.3574    0.5852 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969   -0.9513    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -1.5598    2.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -1.5880    0.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -1.0016   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.0282   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.6699   -1.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    1.8492   -0.7548 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.0560    2.4995   -1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    2.9279   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    1.1819    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    1.5913    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    1.0661    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    0.1051    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301   -0.3279    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822   -1.3009    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -1.6971   -1.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -1.2120   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -0.2347   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    0.2071   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    0.6452   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    1.0322    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -1.1249    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -2.4506    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -1.8480   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -0.5784   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    0.7387    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.5324    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    1.1232   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    2.3605    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    1.3928    3.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.3295    2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284   -1.7180    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -1.5169   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.1958   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667  -3.080   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.540   1.540   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.000   3.080   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.667   6.160   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.001   8.470   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    4   10   11                                                  
CONECT   10    9    1                                                       
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0254986
HETATM    1  N1  UNL     1       4.343   0.357   0.585  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.997  -0.951   0.960  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.648  -1.560   2.056  1.00  0.00           N  
HETATM    4  N3  UNL     1       3.095  -1.588   0.310  1.00  0.00           N  
HETATM    5  C2  UNL     1       2.402  -1.002  -0.820  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.445   0.028  -0.287  1.00  0.00           C  
HETATM    7  N4  UNL     1       0.702   0.670  -1.370  1.00  0.00           N  
HETATM    8  S1  UNL     1      -0.394   1.849  -0.755  1.00  0.00           S  
HETATM    9  O1  UNL     1      -1.056   2.499  -1.948  1.00  0.00           O  
HETATM   10  O2  UNL     1       0.351   2.928  -0.035  1.00  0.00           O  
HETATM   11  C4  UNL     1      -1.587   1.182   0.291  1.00  0.00           C  
HETATM   12  C5  UNL     1      -1.706   1.591   1.602  1.00  0.00           C  
HETATM   13  C6  UNL     1      -2.656   1.066   2.450  1.00  0.00           C  
HETATM   14  C7  UNL     1      -3.521   0.105   1.998  1.00  0.00           C  
HETATM   15  C8  UNL     1      -3.430  -0.328   0.690  1.00  0.00           C  
HETATM   16  C9  UNL     1      -4.282  -1.301   0.177  1.00  0.00           C  
HETATM   17  N5  UNL     1      -4.166  -1.697  -1.095  1.00  0.00           N  
HETATM   18  C10 UNL     1      -3.263  -1.212  -1.937  1.00  0.00           C  
HETATM   19  C11 UNL     1      -2.392  -0.235  -1.457  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.474   0.207  -0.146  1.00  0.00           C  
HETATM   21  H1  UNL     1       4.261   0.645  -0.405  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.679   1.032   1.290  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.509  -1.125   2.484  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.327  -2.451   2.496  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.855  -1.848  -1.313  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.112  -0.578  -1.564  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.982   0.739   0.340  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.682  -0.532   0.319  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.424   1.123  -1.973  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.033   2.360   2.012  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.740   1.393   3.473  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.287  -0.330   2.653  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.028  -1.718   0.831  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.152  -1.517  -2.967  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.646   0.196  -2.077  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    4    4
CONECT    3   23   24
CONECT    4    5
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   12   12   20
CONECT   12   13   30
CONECT   13   14   14   31
CONECT   14   15   32
CONECT   15   16   16   20
CONECT   16   17   33
CONECT   17   18   18
CONECT   18   19   34
CONECT   19   20   20   35
END

HMDB0254986
     RDKit          3D
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide
 35 36  0  0  0  0  0  0  0  0999 V2000
    4.3435    0.3574    0.5852 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969   -0.9513    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -1.5598    2.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -1.5880    0.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -1.0016   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.0282   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.6699   -1.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    1.8492   -0.7548 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.0560    2.4995   -1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    2.9279   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    1.1819    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    1.5913    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    1.0661    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    0.1051    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301   -0.3279    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822   -1.3009    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -1.6971   -1.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -1.2120   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -0.2347   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    0.2071   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    0.6452   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    1.0322    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -1.1249    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -2.4506    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -1.8480   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -0.5784   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    0.7387    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.5324    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    1.1232   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    2.3605    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    1.3928    3.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.3295    2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284   -1.7180    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -1.5169   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.1958   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-(2-Guanidinoethyl)-5-isoquinolinesulphonamide	Generator
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide	MeSH

Chemical Formula

C₁₂H₁₅N₅O₂S

Average Molecular Weight

293.35

Monoisotopic Molecular Weight

293.094645917

IUPAC Name

N''-[2-(isoquinoline-5-sulfonamido)ethyl]guanidine

Traditional Name

N''-[2-(isoquinoline-5-sulfonamido)ethyl]guanidine

CAS Registry Number

Not Available

SMILES

NC(N)=NCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2

InChI Identifier

InChI=1S/C12H15N5O2S/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16)

InChI Key

MZNDNBFMSVMUCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Not Available

Direct Parent

Isoquinolines and derivatives

Alternative Parents

Substituents

Isoquinoline
Pyridine
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Guanidine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	-0.51	ALOGPS
logP	-1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10.03	ChemAxon
pKa (Strongest Basic)	11.32	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.78 m³·mol⁻¹	ChemAxon
Polarizability	29.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	160.921	30932474
DeepCCS	[M-H]-	158.563	30932474
DeepCCS	[M-2H]-	191.47	30932474
DeepCCS	[M+Na]+	167.014	30932474
AllCCS	[M+H]+	164.9	32859911
AllCCS	[M+H-H2O]+	161.5	32859911
AllCCS	[M+NH4]+	167.9	32859911
AllCCS	[M+Na]+	168.8	32859911
AllCCS	[M-H]-	164.3	32859911
AllCCS	[M+Na-2H]-	164.3	32859911
AllCCS	[M+HCOO]-	164.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide	NC(N)=NCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2	4360.4	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide	NC(N)=NCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2	2694.6	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide	NC(N)=NCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2	3114.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12	3014.8	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12	2656.5	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12	5004.5	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(CCN=C(N)N)S(=O)(=O)C1=CC=CC2=CN=CC=C12	2916.5	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(CCN=C(N)N)S(=O)(=O)C1=CC=CC2=CN=CC=C12	2709.2	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(CCN=C(N)N)S(=O)(=O)C1=CC=CC2=CN=CC=C12	5262.8	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TMS,isomer #1	C[Si](C)(C)NC(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N[Si](C)(C)C	3092.9	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TMS,isomer #1	C[Si](C)(C)NC(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N[Si](C)(C)C	2694.7	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TMS,isomer #1	C[Si](C)(C)NC(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N[Si](C)(C)C	4681.9	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TMS,isomer #2	C[Si](C)(C)N(C(N)=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)[Si](C)(C)C	3000.0	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TMS,isomer #2	C[Si](C)(C)N(C(N)=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)[Si](C)(C)C	2866.7	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TMS,isomer #2	C[Si](C)(C)N(C(N)=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)[Si](C)(C)C	4821.2	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TMS,isomer #3	C[Si](C)(C)NC(N)=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12	3005.0	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TMS,isomer #3	C[Si](C)(C)NC(N)=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12	2816.7	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TMS,isomer #3	C[Si](C)(C)NC(N)=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12	4876.3	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TMS,isomer #1	C[Si](C)(C)NC(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2987.9	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TMS,isomer #1	C[Si](C)(C)NC(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2893.3	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TMS,isomer #1	C[Si](C)(C)NC(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	4191.6	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TMS,isomer #2	C[Si](C)(C)NC(=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N[Si](C)(C)C	3070.3	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TMS,isomer #2	C[Si](C)(C)NC(=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N[Si](C)(C)C	2868.5	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TMS,isomer #2	C[Si](C)(C)NC(=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N[Si](C)(C)C	4451.1	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)[Si](C)(C)C	2973.0	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)[Si](C)(C)C	3030.8	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)[Si](C)(C)C	4704.1	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,4TMS,isomer #1	C[Si](C)(C)N(C(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3005.5	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,4TMS,isomer #1	C[Si](C)(C)N(C(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3117.9	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,4TMS,isomer #1	C[Si](C)(C)N(C(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3734.5	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,4TMS,isomer #2	C[Si](C)(C)NC(=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3003.8	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,4TMS,isomer #2	C[Si](C)(C)NC(=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3082.5	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,4TMS,isomer #2	C[Si](C)(C)NC(=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	4016.1	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,5TMS,isomer #1	C[Si](C)(C)N(C(=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3062.4	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,5TMS,isomer #1	C[Si](C)(C)N(C(=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3309.2	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,5TMS,isomer #1	C[Si](C)(C)N(C(=NCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3656.0	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12	3253.0	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12	2876.5	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12	4972.7	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN=C(N)N)S(=O)(=O)C1=CC=CC2=CN=CC=C12	3134.9	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN=C(N)N)S(=O)(=O)C1=CC=CC2=CN=CC=C12	2925.5	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN=C(N)N)S(=O)(=O)C1=CC=CC2=CN=CC=C12	5233.0	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N[Si](C)(C)C(C)(C)C	3536.9	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N[Si](C)(C)C(C)(C)C	3141.4	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N[Si](C)(C)C(C)(C)C	4473.2	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)[Si](C)(C)C(C)(C)C	3441.4	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)[Si](C)(C)C(C)(C)C	3271.7	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)[Si](C)(C)C(C)(C)C	4778.9	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12	3440.1	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12	3258.4	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12	4867.6	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3667.1	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3540.8	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4097.8	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N[Si](C)(C)C(C)(C)C	3718.4	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N[Si](C)(C)C(C)(C)C	3527.2	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N[Si](C)(C)C(C)(C)C	4313.9	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)[Si](C)(C)C(C)(C)C	3681.1	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)[Si](C)(C)C(C)(C)C	3661.0	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)[Si](C)(C)C(C)(C)C	4687.3	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3873.1	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3918.5	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NCCNS(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3813.9	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3877.5	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3942.9	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4045.0	Standard polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4095.6	Semi standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4337.1	Standard non polar	33892256
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CN=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3808.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9530000000-12cff83acbe7b512729f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide 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-(2-Guanidinoethyl)-5-isoquinolinesulfonamide 10V, Positive-QTOF	splash10-0006-0090000000-59ea74dd73d4d8b79f85	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide 20V, Positive-QTOF	splash10-0006-4490000000-84c1afb12ab2641415c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide 40V, Positive-QTOF	splash10-0059-2900000000-c89ba8bc0facae98a97b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide 10V, Negative-QTOF	splash10-0006-0090000000-765ec5b8e1f308966fe8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide 20V, Negative-QTOF	splash10-0006-1490000000-239dfa82761afd306ae2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide 40V, Negative-QTOF	splash10-004i-5900000000-d66b1521012d93e54304	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

3425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3546

PDB ID

Not Available

ChEBI ID

Not Available

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-(2-Guanidinoethyl)-5-isoquinolinesulfonamide (HMDB0254986)

MOL for HMDB0254986 (N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide)

3D MOL for HMDB0254986 (N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide)

3D SDF for HMDB0254986 (N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide)

3D-SDF for HMDB0254986 (N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide)

PDB for HMDB0254986 (N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide)

3D PDB for HMDB0254986 (N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide)

SMILES for HMDB0254986 (N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide)

INCHI for HMDB0254986 (N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide)

Structure for HMDB0254986 (N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide)

3D Structure for HMDB0254986 (N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra