69594204 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 64 65 66 67 68 69 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 1 1 1 1 1 -1 3 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 25 26 26 26 24 24 4 5 27 28 6 29 30 7 31 32 8 33 34 8 35 36 37 38 10 11 39 40 12 41 42 13 43 44 14 45 46 15 47 48 16 49 50 24 51 52 21 53 18 19 54 55 20 56 57 23 58 59 26 60 61 22 62 25 63 64 25 65 66 67 68 69 1 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 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 1 1 1 1 2 1 1 1 1 1 16 14 53 21 22 62 1 1 23 19 65 25 22 66 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 64 65 66 67 68 69 0 0.866 5.0316 4.1656 5.8976 4.1656 5.8976 5.0316 4.3301 5.1962 3.4641 6.0622 2.5981 6.9282 1.732 7.7942 8.6602 7.7942 8.6602 7.7942 8.6602 8.6602 9.5263 0.866 9.5263 6.9282 4.7216 5.3416 3.555 3.9535 6.1097 6.5082 3.9535 3.555 6.5082 6.1097 5.4301 4.6331 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 7.7942 9.2708 8.8723 7.1836 7.5822 8.0497 8.4482 8.4048 8.0063 9.1972 8.4482 8.0497 10.0632 10.0632 7.2382 6.3913 6.6182 1.5 0 10.5739 11.0739 11.0739 12.0739 12.0739 12.5739 1 1.5 1.5 1 1 1.5 1.5 1 5.5 6 4.5 7 1.5 2.5 4 1 3 7.5 10.0369 10.0369 11.1815 10.4913 10.4913 11.1815 12.6565 11.9662 11.9662 12.6565 13.0488 13.0488 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 0.38 5.3923 6.0826 6.1077 5.4174 4.6077 3.9174 6.8923 7.5826 1.19 3.0826 2.3923 4.31 2.69 8.0369 7.81 6.9631 0 Compound Canonicalized 5 2012.11.26 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 00000371F07A30000000000000000000000000000000000000002C0000000000000000000000001E00100000000800C18004020802C00000880020D2080000000020000008088108000800001200810004000004900088000398C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoate;piperidin-1-ium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoate;piperidin-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;piperidin-1-ium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoate;piperidin-1-ium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoate;piperidin-1-ium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoate;piperidin-1-ium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H32O2.C5H11N/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);6H,1-5H2/b7-6-,10-9-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BVQHQIZVQRLLCI-NBTZWHCOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.329379614 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H43NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCCCCCCCC(=O)[O-].C1CC[NH2+]CC1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].C1CC[NH2+]CC1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.329379614 26 0 0 0 2 2 0 0 2 -1