Showing metabocard for Dimethyl dialkyl ammonium chloride (HMDB0032229)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 17:48:37 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:53:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0032229 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Dimethyl dialkyl ammonium chloride | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Dimethyl dialkyl ammonium chloride, also known as dialkyldimethylammonium chloride, belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. Based on a literature review very few articles have been published on Dimethyl dialkyl ammonium chloride. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0032229 (Dimethyl dialkyl ammonium chloride)Mrv0541 05061306252D 36 35 0 0 0 0 999 V2000 5.9961 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5736 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7296 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5546 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8591 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1447 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4302 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7157 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0012 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2868 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9974 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5723 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7118 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4263 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1434 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1408 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4289 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8552 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7144 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5697 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9999 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2842 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2855 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9987 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5710 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7131 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8565 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4276 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1421 -4.6993 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 3 1 0 0 0 0 36 4 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 M CHG 1 36 1 M END 3D MOL for HMDB0032229 (Dimethyl dialkyl ammonium chloride)HMDB0032229 RDKit 3D Dimethyl dialkyl ammonium chloride 110109 0 0 0 0 0 0 0 0999 V2000 15.5862 0.0001 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7619 0.3236 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3339 0.7141 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8277 -0.4690 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5427 -0.4212 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2577 -0.1825 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0537 1.1213 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 1.1986 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6354 1.0520 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2492 1.1699 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1620 1.0375 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 1.1614 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 0.1345 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 -1.2624 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 -1.6958 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -1.6610 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -0.3707 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 -0.5404 0.2018 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.2163 -0.9313 1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 0.7955 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 -1.5205 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -1.6707 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 -1.9260 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 -0.9344 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 0.2817 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6148 1.2590 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7484 0.8768 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0425 0.4139 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1592 -0.8524 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4948 -1.2569 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6105 -1.5560 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1785 -0.5691 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6674 0.7050 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7543 0.4437 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1643 1.7842 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6830 2.6875 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6049 -1.0852 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6369 0.3147 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1863 0.5663 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1674 1.1381 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5892 -0.6174 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8062 1.0241 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4771 1.5774 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6391 -0.8807 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7476 -1.3479 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6083 0.3051 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4347 -1.4498 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4649 -0.4083 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0695 -1.0229 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7594 1.3622 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0525 1.9357 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5781 0.3704 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5357 2.1343 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 0.1152 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7026 1.9260 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 0.3746 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2595 2.1430 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2704 0.0871 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 1.8970 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 1.2672 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8069 2.1580 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 0.2170 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 0.4473 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -1.9227 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 -1.5095 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 -1.2344 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -2.7981 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -2.1484 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -2.4144 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 0.0378 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 0.3832 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -0.1257 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 -0.8711 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -1.9144 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 1.5341 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 1.0840 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 0.9646 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 -1.5356 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 -2.5500 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7382 -0.8234 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -2.5549 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6196 -2.3805 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -2.8312 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 -1.4731 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -0.5584 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5757 0.0223 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 0.7619 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 1.6154 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9051 2.1776 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9850 1.7087 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4038 0.0580 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7833 0.3566 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4814 1.2859 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4555 -0.8352 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7138 -1.7062 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3105 -2.2167 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7524 -0.5359 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2725 -2.4334 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4606 -2.0476 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1898 -1.0597 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7073 -0.4006 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1524 1.2962 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8841 1.3359 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6726 0.0286 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3972 -0.2520 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9516 1.6120 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2790 2.2839 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9757 2.0682 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8969 3.4032 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5773 3.2267 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 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 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 5 46 1 0 5 47 1 0 6 48 1 0 6 49 1 0 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 0 11 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 15 66 1 0 15 67 1 0 16 68 1 0 16 69 1 0 17 70 1 0 17 71 1 0 19 72 1 0 19 73 1 0 19 74 1 0 20 75 1 0 20 76 1 0 20 77 1 0 21 78 1 0 21 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 36110 1 0 M CHG 1 18 1 M END 3D SDF for HMDB0032229 (Dimethyl dialkyl ammonium chloride)Mrv0541 05061306252D 36 35 0 0 0 0 999 V2000 5.9961 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5736 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7296 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5546 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8591 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1447 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4302 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7157 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0012 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2868 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9974 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5723 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7118 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4263 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1434 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1408 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4289 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8552 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7144 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5697 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9999 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2842 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2855 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9987 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5710 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7131 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8565 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4276 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1421 -4.6993 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 3 1 0 0 0 0 36 4 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 M CHG 1 36 1 M END > <DATABASE_ID> HMDB0032229 > <DATABASE_NAME> hmdb > <SMILES> CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C35H74N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-35H2,1-4H3/q+1 > <INCHI_KEY> VUHVIYBUEGOBMT-UHFFFAOYSA-N > <FORMULA> C35H74N > <MOLECULAR_WEIGHT> 508.9688 > <EXACT_MASS> 508.582126373 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_AVERAGE_POLARIZABILITY> 75.04057599601506 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> heptadecyl(hexadecyl)dimethylazanium > <ALOGPS_LOGP> 7.81 > <JCHEM_LOGP> 9.789847503528254 > <ALOGPS_LOGS> -8.27 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_POLAR_SURFACE_AREA> 0 > <JCHEM_REFRACTIVITY> 178.67389999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 31 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.96e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> heptadecyl(hexadecyl)dimethylazanium > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0032229 (Dimethyl dialkyl ammonium chloride)HMDB0032229 RDKit 3D Dimethyl dialkyl ammonium chloride 110109 0 0 0 0 0 0 0 0999 V2000 15.5862 0.0001 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7619 0.3236 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3339 0.7141 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8277 -0.4690 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5427 -0.4212 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2577 -0.1825 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0537 1.1213 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 1.1986 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6354 1.0520 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2492 1.1699 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1620 1.0375 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 1.1614 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 0.1345 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 -1.2624 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 -1.6958 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -1.6610 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -0.3707 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 -0.5404 0.2018 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.2163 -0.9313 1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 0.7955 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 -1.5205 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -1.6707 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 -1.9260 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 -0.9344 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 0.2817 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6148 1.2590 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7484 0.8768 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0425 0.4139 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1592 -0.8524 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4948 -1.2569 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6105 -1.5560 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1785 -0.5691 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6674 0.7050 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7543 0.4437 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1643 1.7842 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6830 2.6875 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6049 -1.0852 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6369 0.3147 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1863 0.5663 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1674 1.1381 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5892 -0.6174 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8062 1.0241 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4771 1.5774 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6391 -0.8807 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7476 -1.3479 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6083 0.3051 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4347 -1.4498 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4649 -0.4083 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0695 -1.0229 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7594 1.3622 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0525 1.9357 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5781 0.3704 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5357 2.1343 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 0.1152 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7026 1.9260 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 0.3746 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2595 2.1430 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2704 0.0871 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 1.8970 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 1.2672 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8069 2.1580 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 0.2170 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 0.4473 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -1.9227 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 -1.5095 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 -1.2344 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -2.7981 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -2.1484 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -2.4144 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 0.0378 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 0.3832 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -0.1257 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 -0.8711 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -1.9144 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 1.5341 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 1.0840 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 0.9646 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 -1.5356 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 -2.5500 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7382 -0.8234 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -2.5549 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6196 -2.3805 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -2.8312 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 -1.4731 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -0.5584 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5757 0.0223 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 0.7619 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 1.6154 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9051 2.1776 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9850 1.7087 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4038 0.0580 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7833 0.3566 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4814 1.2859 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4555 -0.8352 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7138 -1.7062 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3105 -2.2167 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7524 -0.5359 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2725 -2.4334 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4606 -2.0476 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1898 -1.0597 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7073 -0.4006 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1524 1.2962 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8841 1.3359 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6726 0.0286 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3972 -0.2520 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9516 1.6120 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2790 2.2839 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9757 2.0682 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8969 3.4032 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5773 3.2267 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 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 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 5 46 1 0 5 47 1 0 6 48 1 0 6 49 1 0 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 0 11 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 15 66 1 0 15 67 1 0 16 68 1 0 16 69 1 0 17 70 1 0 17 71 1 0 19 72 1 0 19 73 1 0 19 74 1 0 20 75 1 0 20 76 1 0 20 77 1 0 21 78 1 0 21 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 36110 1 0 M CHG 1 18 1 M END PDB for HMDB0032229 (Dimethyl dialkyl ammonium chloride)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 11.193 -8.002 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 55.204 -8.772 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 33.095 -10.106 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 34.635 -7.438 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.526 -8.772 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 53.870 -9.542 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.860 -8.002 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 52.537 -8.772 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 15.194 -8.772 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 51.203 -9.542 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 16.527 -8.002 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 49.869 -8.772 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 17.861 -8.772 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 48.536 -9.542 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 19.195 -8.002 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 47.202 -8.772 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.528 -8.772 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 45.868 -9.542 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 21.862 -8.002 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 44.535 -8.772 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 23.196 -8.772 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 43.201 -9.542 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 24.529 -8.002 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 41.867 -8.772 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 25.863 -8.772 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 40.534 -9.542 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 27.197 -8.002 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 39.200 -8.772 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 28.531 -8.772 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 37.866 -9.542 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 29.864 -8.002 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 36.533 -8.772 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 31.198 -8.772 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 35.199 -9.542 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 32.532 -8.002 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 33.865 -8.772 0.000 0.00 0.00 N+1 CONECT 1 5 CONECT 2 6 CONECT 3 36 CONECT 4 36 CONECT 5 1 7 CONECT 6 2 8 CONECT 7 5 9 CONECT 8 6 10 CONECT 9 7 11 CONECT 10 8 12 CONECT 11 9 13 CONECT 12 10 14 CONECT 13 11 15 CONECT 14 12 16 CONECT 15 13 17 CONECT 16 14 18 CONECT 17 15 19 CONECT 18 16 20 CONECT 19 17 21 CONECT 20 18 22 CONECT 21 19 23 CONECT 22 20 24 CONECT 23 21 25 CONECT 24 22 26 CONECT 25 23 27 CONECT 26 24 28 CONECT 27 25 29 CONECT 28 26 30 CONECT 29 27 31 CONECT 30 28 32 CONECT 31 29 33 CONECT 32 30 34 CONECT 33 31 35 CONECT 34 32 36 CONECT 35 33 36 CONECT 36 3 4 34 35 MASTER 0 0 0 0 0 0 0 0 36 0 70 0 END 3D PDB for HMDB0032229 (Dimethyl dialkyl ammonium chloride)COMPND HMDB0032229 HETATM 1 C1 UNL 1 15.586 0.000 0.266 1.00 0.00 C HETATM 2 C2 UNL 1 14.762 0.324 -0.960 1.00 0.00 C HETATM 3 C3 UNL 1 13.334 0.714 -0.427 1.00 0.00 C HETATM 4 C4 UNL 1 12.828 -0.469 0.299 1.00 0.00 C HETATM 5 C5 UNL 1 11.543 -0.421 0.999 1.00 0.00 C HETATM 6 C6 UNL 1 10.258 -0.183 0.338 1.00 0.00 C HETATM 7 C7 UNL 1 10.054 1.121 -0.306 1.00 0.00 C HETATM 8 C8 UNL 1 8.637 1.199 -0.915 1.00 0.00 C HETATM 9 C9 UNL 1 7.635 1.052 0.186 1.00 0.00 C HETATM 10 C10 UNL 1 6.249 1.170 -0.519 1.00 0.00 C HETATM 11 C11 UNL 1 5.162 1.037 0.495 1.00 0.00 C HETATM 12 C12 UNL 1 3.817 1.161 -0.140 1.00 0.00 C HETATM 13 C13 UNL 1 3.508 0.135 -1.180 1.00 0.00 C HETATM 14 C14 UNL 1 3.557 -1.262 -0.693 1.00 0.00 C HETATM 15 C15 UNL 1 2.717 -1.696 0.423 1.00 0.00 C HETATM 16 C16 UNL 1 1.243 -1.661 0.353 1.00 0.00 C HETATM 17 C17 UNL 1 0.561 -0.371 0.171 1.00 0.00 C HETATM 18 N1 UNL 1 -0.949 -0.540 0.202 1.00 0.00 N1+ HETATM 19 C18 UNL 1 -1.216 -0.931 1.579 1.00 0.00 C HETATM 20 C19 UNL 1 -1.422 0.795 -0.029 1.00 0.00 C HETATM 21 C20 UNL 1 -1.301 -1.520 -0.725 1.00 0.00 C HETATM 22 C21 UNL 1 -2.592 -1.671 -1.387 1.00 0.00 C HETATM 23 C22 UNL 1 -3.825 -1.926 -0.654 1.00 0.00 C HETATM 24 C23 UNL 1 -4.474 -0.934 0.211 1.00 0.00 C HETATM 25 C24 UNL 1 -4.979 0.282 -0.547 1.00 0.00 C HETATM 26 C25 UNL 1 -5.615 1.259 0.339 1.00 0.00 C HETATM 27 C26 UNL 1 -6.748 0.877 1.158 1.00 0.00 C HETATM 28 C27 UNL 1 -8.043 0.414 0.649 1.00 0.00 C HETATM 29 C28 UNL 1 -8.159 -0.852 -0.102 1.00 0.00 C HETATM 30 C29 UNL 1 -9.495 -1.257 -0.598 1.00 0.00 C HETATM 31 C30 UNL 1 -10.611 -1.556 0.286 1.00 0.00 C HETATM 32 C31 UNL 1 -11.179 -0.569 1.214 1.00 0.00 C HETATM 33 C32 UNL 1 -11.667 0.705 0.570 1.00 0.00 C HETATM 34 C33 UNL 1 -12.754 0.444 -0.450 1.00 0.00 C HETATM 35 C34 UNL 1 -13.164 1.784 -1.030 1.00 0.00 C HETATM 36 C35 UNL 1 -13.683 2.687 0.055 1.00 0.00 C HETATM 37 H1 UNL 1 15.605 -1.085 0.451 1.00 0.00 H HETATM 38 H2 UNL 1 16.637 0.315 0.060 1.00 0.00 H HETATM 39 H3 UNL 1 15.186 0.566 1.149 1.00 0.00 H HETATM 40 H4 UNL 1 15.167 1.138 -1.559 1.00 0.00 H HETATM 41 H5 UNL 1 14.589 -0.617 -1.511 1.00 0.00 H HETATM 42 H6 UNL 1 12.806 1.024 -1.331 1.00 0.00 H HETATM 43 H7 UNL 1 13.477 1.577 0.244 1.00 0.00 H HETATM 44 H8 UNL 1 13.639 -0.881 0.983 1.00 0.00 H HETATM 45 H9 UNL 1 12.748 -1.348 -0.450 1.00 0.00 H HETATM 46 H10 UNL 1 11.608 0.305 1.908 1.00 0.00 H HETATM 47 H11 UNL 1 11.435 -1.450 1.533 1.00 0.00 H HETATM 48 H12 UNL 1 9.465 -0.408 1.119 1.00 0.00 H HETATM 49 H13 UNL 1 10.070 -1.023 -0.416 1.00 0.00 H HETATM 50 H14 UNL 1 10.759 1.362 -1.109 1.00 0.00 H HETATM 51 H15 UNL 1 10.052 1.936 0.466 1.00 0.00 H HETATM 52 H16 UNL 1 8.578 0.370 -1.658 1.00 0.00 H HETATM 53 H17 UNL 1 8.536 2.134 -1.477 1.00 0.00 H HETATM 54 H18 UNL 1 7.663 0.115 0.738 1.00 0.00 H HETATM 55 H19 UNL 1 7.703 1.926 0.860 1.00 0.00 H HETATM 56 H20 UNL 1 6.210 0.375 -1.290 1.00 0.00 H HETATM 57 H21 UNL 1 6.260 2.143 -1.030 1.00 0.00 H HETATM 58 H22 UNL 1 5.270 0.087 1.071 1.00 0.00 H HETATM 59 H23 UNL 1 5.246 1.897 1.227 1.00 0.00 H HETATM 60 H24 UNL 1 3.001 1.267 0.610 1.00 0.00 H HETATM 61 H25 UNL 1 3.807 2.158 -0.677 1.00 0.00 H HETATM 62 H26 UNL 1 4.369 0.217 -1.934 1.00 0.00 H HETATM 63 H27 UNL 1 2.651 0.447 -1.770 1.00 0.00 H HETATM 64 H28 UNL 1 3.313 -1.923 -1.577 1.00 0.00 H HETATM 65 H29 UNL 1 4.658 -1.509 -0.516 1.00 0.00 H HETATM 66 H30 UNL 1 3.032 -1.234 1.413 1.00 0.00 H HETATM 67 H31 UNL 1 2.983 -2.798 0.614 1.00 0.00 H HETATM 68 H32 UNL 1 0.869 -2.148 1.313 1.00 0.00 H HETATM 69 H33 UNL 1 0.896 -2.414 -0.444 1.00 0.00 H HETATM 70 H34 UNL 1 0.710 0.038 -0.843 1.00 0.00 H HETATM 71 H35 UNL 1 0.753 0.383 0.932 1.00 0.00 H HETATM 72 H36 UNL 1 -1.870 -0.126 2.043 1.00 0.00 H HETATM 73 H37 UNL 1 -0.296 -0.871 2.229 1.00 0.00 H HETATM 74 H38 UNL 1 -1.720 -1.914 1.649 1.00 0.00 H HETATM 75 H39 UNL 1 -0.631 1.534 0.225 1.00 0.00 H HETATM 76 H40 UNL 1 -2.281 1.084 0.634 1.00 0.00 H HETATM 77 H41 UNL 1 -1.654 0.965 -1.106 1.00 0.00 H HETATM 78 H42 UNL 1 -0.456 -1.536 -1.532 1.00 0.00 H HETATM 79 H43 UNL 1 -1.070 -2.550 -0.234 1.00 0.00 H HETATM 80 H44 UNL 1 -2.738 -0.823 -2.167 1.00 0.00 H HETATM 81 H45 UNL 1 -2.460 -2.555 -2.122 1.00 0.00 H HETATM 82 H46 UNL 1 -4.620 -2.381 -1.332 1.00 0.00 H HETATM 83 H47 UNL 1 -3.611 -2.831 0.032 1.00 0.00 H HETATM 84 H48 UNL 1 -5.376 -1.473 0.673 1.00 0.00 H HETATM 85 H49 UNL 1 -3.941 -0.558 1.083 1.00 0.00 H HETATM 86 H50 UNL 1 -5.576 0.022 -1.409 1.00 0.00 H HETATM 87 H51 UNL 1 -4.021 0.762 -0.962 1.00 0.00 H HETATM 88 H52 UNL 1 -4.797 1.615 1.072 1.00 0.00 H HETATM 89 H53 UNL 1 -5.905 2.178 -0.268 1.00 0.00 H HETATM 90 H54 UNL 1 -6.985 1.709 1.917 1.00 0.00 H HETATM 91 H55 UNL 1 -6.404 0.058 1.912 1.00 0.00 H HETATM 92 H56 UNL 1 -8.783 0.357 1.515 1.00 0.00 H HETATM 93 H57 UNL 1 -8.481 1.286 0.055 1.00 0.00 H HETATM 94 H58 UNL 1 -7.455 -0.835 -0.978 1.00 0.00 H HETATM 95 H59 UNL 1 -7.714 -1.706 0.530 1.00 0.00 H HETATM 96 H60 UNL 1 -9.311 -2.217 -1.206 1.00 0.00 H HETATM 97 H61 UNL 1 -9.752 -0.536 -1.431 1.00 0.00 H HETATM 98 H62 UNL 1 -10.272 -2.433 0.949 1.00 0.00 H HETATM 99 H63 UNL 1 -11.461 -2.048 -0.282 1.00 0.00 H HETATM 100 H64 UNL 1 -12.190 -1.060 1.551 1.00 0.00 H HETATM 101 H65 UNL 1 -10.707 -0.401 2.171 1.00 0.00 H HETATM 102 H66 UNL 1 -12.152 1.296 1.401 1.00 0.00 H HETATM 103 H67 UNL 1 -10.884 1.336 0.159 1.00 0.00 H HETATM 104 H68 UNL 1 -13.673 0.029 0.031 1.00 0.00 H HETATM 105 H69 UNL 1 -12.397 -0.252 -1.213 1.00 0.00 H HETATM 106 H70 UNL 1 -13.952 1.612 -1.793 1.00 0.00 H HETATM 107 H71 UNL 1 -12.279 2.284 -1.507 1.00 0.00 H HETATM 108 H72 UNL 1 -13.976 2.068 0.919 1.00 0.00 H HETATM 109 H73 UNL 1 -12.897 3.403 0.389 1.00 0.00 H HETATM 110 H74 UNL 1 -14.577 3.227 -0.345 1.00 0.00 H CONECT 1 2 37 38 39 CONECT 2 3 40 41 CONECT 3 4 42 43 CONECT 4 5 44 45 CONECT 5 6 46 47 CONECT 6 7 48 49 CONECT 7 8 50 51 CONECT 8 9 52 53 CONECT 9 10 54 55 CONECT 10 11 56 57 CONECT 11 12 58 59 CONECT 12 13 60 61 CONECT 13 14 62 63 CONECT 14 15 64 65 CONECT 15 16 66 67 CONECT 16 17 68 69 CONECT 17 18 70 71 CONECT 18 19 20 21 CONECT 19 72 73 74 CONECT 20 75 76 77 CONECT 21 22 78 79 CONECT 22 23 80 81 CONECT 23 24 82 83 CONECT 24 25 84 85 CONECT 25 26 86 87 CONECT 26 27 88 89 CONECT 27 28 90 91 CONECT 28 29 92 93 CONECT 29 30 94 95 CONECT 30 31 96 97 CONECT 31 32 98 99 CONECT 32 33 100 101 CONECT 33 34 102 103 CONECT 34 35 104 105 CONECT 35 36 106 107 CONECT 36 108 109 110 END SMILES for HMDB0032229 (Dimethyl dialkyl ammonium chloride)CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC INCHI for HMDB0032229 (Dimethyl dialkyl ammonium chloride)InChI=1S/C35H74N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-35H2,1-4H3/q+1 3D Structure for HMDB0032229 (Dimethyl dialkyl ammonium chloride) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C35H74N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 508.9688 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 508.582126373 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | heptadecyl(hexadecyl)dimethylazanium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | heptadecyl(hexadecyl)dimethylazanium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 8001-54-5 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H74N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-35H2,1-4H3/q+1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VUHVIYBUEGOBMT-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic nitrogen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Organonitrogen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Quaternary ammonium salts | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Tetraalkylammonium salts | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS Spectra
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | FDB009309 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 21242878 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 24832093 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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