117870 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 11 8 8 8 8 7 7 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 3 -1 5 -1 6 1 2 2 3 4 5 6 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 50 18 18 60 8 9 10 11 9 12 12 26 27 13 15 28 29 18 30 31 32 33 14 34 35 16 36 37 38 39 17 40 41 19 42 43 20 44 45 21 46 47 22 48 49 23 51 52 24 53 54 25 55 56 57 58 59 1 1 1 2 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 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 6 8 9 10 11 3 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 0 3.9334 0.9945 1.1756 6.4927 3.1646 3.6646 2.3556 3.9736 3.7524 2.5768 2.6646 4.9247 5.6678 3.3457 6.6189 7.362 1.5823 8.3131 9.0562 10.0073 10.7504 11.7015 12.4446 13.3957 1.7892 2.0456 4.2664 4.1831 2.4059 3.1341 2.7294 2.0582 4.6336 5.4132 5.9589 5.1793 2.8317 2.915 6.3278 7.1075 7.6531 6.8735 8.022 8.8017 9.3473 8.5677 9.7162 10.4959 3.6813 11.0415 10.2619 11.4104 12.1901 12.7357 11.9561 13.2041 13.9853 13.5873 7.4927 1.689 0.5664 1.5845 3.307 8.0338 3.098 4.6368 3.6858 3.6858 2.289 2.289 4.6368 3.3768 4.0459 1.3754 3.7369 4.406 2.3935 4.097 4.7661 4.4571 5.1262 4.8172 5.4863 5.1773 3.9379 3.1488 1.9423 2.735 1.693 2.0172 5.2534 4.7657 2.8293 2.995 4.5933 4.4276 1.7221 0.9294 3.1894 3.3552 4.9534 4.7877 3.5496 3.7153 5.3135 5.1478 3.9097 4.0754 0 5.6736 5.5079 4.2698 4.4355 6.0338 5.868 4.5877 4.9857 5.767 8.0338 3 6 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 366 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3820000000000000000000000000000100000000000000000000000000000000001E00000800000800E18006030803000200280002B02C00000001000000010000B800000250020088201400000000009000011080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[1-(2-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate;hydroxide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[1-(2-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate;hydroxide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[1-(2-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate;hydroxide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[1-(2-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate;hydroxide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[1-(2-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]ethanoate;hydroxide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[1-(2-hydroxyethyl)-2-undecyl-2-imidazolin-1-ium-1-yl]acetate;hydroxide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H34N2O3.Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-17-19-12-13-20(17,14-15-21)16-18(22)23;;/h21H,2-16H2,1H3;;1H2/q;+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GOJYXPWOUJYXJC-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.24945188 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H35N2NaO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)[O-].[OH-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)[O-].[OH-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.24945188 25 1 0 1 0 0 0 0 3 -1