69594248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 20 21 21 21 22 22 23 23 24 24 25 25 26 19 19 22 23 58 5 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 12 37 38 19 39 40 13 14 41 42 16 45 15 43 44 18 46 47 21 48 49 17 50 20 51 52 20 53 54 55 56 57 24 59 25 60 26 61 26 62 63 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 12 9 45 16 17 50 1 1 18 14 53 20 17 54 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 0 0.866 5.0316 4.3301 5.1962 3.4641 6.0622 2.5981 6.9282 1.732 8.6602 7.7942 7.7942 8.6602 7.7942 8.6602 8.6602 9.5263 0.866 9.5263 6.9282 4.1656 5.8976 4.1656 5.8976 5.0316 3.9316 4.7287 5.5947 4.7976 3.8626 3.0656 5.6636 6.4607 2.1996 2.9966 7.3267 6.5297 2.1306 1.3335 9.2708 8.8723 7.1836 7.5822 7.7942 8.0497 8.4482 8.4048 8.0063 9.1972 8.4482 8.0497 10.0632 10.0632 7.2382 6.3913 6.6182 5.0316 3.6286 6.4346 3.6286 6.4346 5.0316 1.5 0 10.6569 1 1.5 1.5 1 1 1.5 1.5 5.5 1 6 4.5 7 1.5 2.5 4 1 3 7.5 11.1569 11.1569 12.1569 12.1569 12.6569 0.5251 0.5251 1.975 1.975 1.975 1.975 0.5251 0.5251 0.5251 0.5251 1.975 1.975 1.975 1.975 5.3923 6.0826 6.1077 5.4174 0.38 4.6077 3.9174 6.8923 7.5826 1.19 3.0826 2.3923 4.31 2.69 8.0369 7.81 6.9631 10.0369 10.8469 10.8469 12.4669 12.4669 13.2769 8 8 8 8 8 8 3 3 22 23 24 25 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 292 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A30000000000000000000000000000000000000002C0000000000000000018000001E00100000000800C192043E8892C99000A80030F74C0082802031022008D9A13864980820F2C09191842008649000C8C80798C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoate;pyridin-1-ium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoate;pyridin-1-ium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoate;pyridin-1-ium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoate;pyridin-1-ium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoate;pyridin-1-ium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoate;pyridin-1-ium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H32O2.C5H5N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-6-5-3-1/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-5H/b7-6-,10-9-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JGEPCARGJBRXFS-NBTZWHCOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.282429423 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H37NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCCCCCCCC(=O)[O-].C1=CC=[NH+]C=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].C1=CC=[NH+]C=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 54.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.282429423 26 0 0 0 2 2 0 0 2 -1