4237220 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 8 8 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 3 1 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 19 36 21 37 5 8 12 5 6 9 10 7 11 8 22 23 13 24 14 25 15 26 27 28 29 14 30 31 16 32 17 18 19 33 20 34 21 21 35 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 11 6 26 15 16 32 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 7.2641 5.5321 4.666 3.8 3.8 4.666 5.5321 5.5321 2.9061 2.9061 4.666 4.666 2 2 5.5321 5.5321 6.3981 4.666 6.3981 4.666 5.5321 6.069 6.069 2.9132 2.9132 4.1291 4.046 4.666 5.286 1.4643 1.4643 6.069 6.935 4.1291 4.1291 7.801 4.9951 3.095 4.095 -3.405 -1.905 -2.905 -1.405 -1.905 -2.905 -1.3703 -3.4397 -0.405 -4.405 -1.8842 -2.9258 0.095 1.095 1.595 1.595 2.595 2.595 3.095 -1.595 -3.215 -0.7504 -4.0596 -0.095 -4.405 -5.025 -4.405 -1.5721 -3.2379 -0.215 1.285 1.285 2.905 2.785 4.405 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 3 3 4 4 4 5 6 7 9 10 11 13 16 16 17 18 19 20 5 8 5 6 9 10 7 8 13 14 15 14 17 18 19 20 21 21 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 370 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30000000000000000000000000000000000000003C6080000000000000B1F400001E00000800000C0CC19E043EC6F30C1200A0033467440082802031222008D8203EEC980926E2C2919384700964C011C9D80790C0D00EA0000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(1-methylquinolin-1-ium-4-yl)vinyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(1-methyl-4-quinolin-1-iumyl)ethenyl]benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(1-methylquinolin-1-ium-4-yl)vinyl]pyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15NO2/c1-19-11-10-14(15-4-2-3-5-16(15)19)8-6-13-7-9-17(20)18(21)12-13/h2-12,21H,1H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LLTNWOJNYPYGTH-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.118103753 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16NO2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N+]1=CC=C(C2=CC=CC=C21)C=CC3=CC(=C(C=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N+]1=CC=C(C2=CC=CC=C21)C=CC3=CC(=C(C=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.118103753 21 0 0 0 1 0 1 0 1 -1