177288 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 16 8 8 8 8 8 8 7 7 7 7 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 5 -1 10 1 1 1 1 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 16 18 18 18 18 19 19 20 20 20 22 22 23 23 24 24 25 25 26 27 27 28 29 29 29 30 30 31 31 32 32 32 4 5 6 7 17 21 32 15 17 22 19 21 23 26 27 29 26 28 30 13 14 33 34 15 35 36 16 37 38 39 40 17 41 42 19 20 43 44 45 46 21 47 48 24 49 25 50 51 52 53 54 55 28 56 57 58 59 60 31 61 62 63 64 65 66 1 1 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 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 0.866 5.135 13.6629 1.732 0 0.366 1.366 6.8178 11.9029 7.2242 6.7242 7.3178 7.9413 6.3178 7.7188 5.6943 5.9168 11.4029 11.0938 12.4029 12.7119 6.8178 11.9029 7.6838 11.0368 7.5333 6.2242 5.9152 7.812 6.7242 5.8582 2.5981 7.8764 7.1798 8.4999 8.3279 6.4558 5.7592 7.8567 8.3388 5.3078 5.1357 11.4677 10.7964 10.5274 10.7838 13.0093 12.3381 6.2809 12.4398 7.6838 8.2208 10.4999 11.0368 8.1229 5.8598 5.3256 8.3136 8.1765 7.3104 7.2612 5.3213 5.8582 2.2881 3.135 2.9081 5.9423 1.9304 6.2033 6.4423 5.4423 6.8083 5.0762 2.12 5.9246 10.5739 9.0351 4.3106 3.5288 4.3106 2.5539 3.5288 2.5539 7.4634 6.5123 7.4634 6.5123 1.12 4.9246 0.62 4.4246 9.6229 10.5739 9.6229 11.383 8.0351 7.5351 5.9423 4.5796 4.9151 3.2598 4.0136 4.9151 4.5796 1.9494 2.5539 4.0136 3.2598 8.08 7.5923 6.7645 5.9754 7.5923 8.08 0.81 4.6146 0 0.93 4.7345 3.8046 9.4313 11.0755 9.4313 11.0185 11.8845 11.7474 7.7251 7.8451 6.9151 5.4053 5.6323 6.4792 8 8 8 8 8 10 10 11 11 27 26 27 26 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 443 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB800400000000000000000000000000162C00000000000000580000000018000001E00000000000800C182062F90170C1000A8001137743000802D1112A00940011830008048120088001400000806028000211C08000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl sulfate;1-methyl-3-vinyl-imidazol-1-ium;1-vinylazepan-2-one;1-vinylpyrrolidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethenyl-2-azepanone;1-ethenyl-3-methylimidazol-3-ium;1-ethenyl-2-pyrrolidinone;methyl sulfate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethenylazepan-2-one;1-ethenyl-3-methylimidazol-3-ium;1-ethenylpyrrolidin-2-one;methyl sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethenylazepan-2-one;1-ethenyl-3-methylimidazol-3-ium;1-ethenylpyrrolidin-2-one;methyl sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethenylazepan-2-one;1-ethenyl-3-methyl-imidazol-3-ium;1-ethenylpyrrolidin-2-one;methyl sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl sulfate;1-methyl-3-vinyl-imidazol-1-ium;1-vinylazepan-2-one;1-vinyl-2-pyrrolidone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H13NO.C6H9N2.C6H9NO.CH4O4S/c1-2-9-7-5-3-4-6-8(9)10;1-3-8-5-4-7(2)6-8;1-2-7-5-3-4-6(7)8;1-5-6(2,3)4/h2H,1,3-7H2;3-6H,1H2,2H3;2H,1,3-5H2;1H3,(H,2,3,4)/q;+1;;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BYEUGKXDVZGBLP-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.21990599 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H34N4O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1=CN(C=C1)C=C.COS(=O)(=O)[O-].C=CN1CCCCCC1=O.C=CN1CCCC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1=CN(C=C1)C=C.COS(=O)(=O)[O-].C=CN1CCCCCC1=O.C=CN1CCCC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.21990599 32 0 0 0 0 0 0 0 4 -1