5965751 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 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 19 36 21 37 4 5 10 6 9 7 12 8 11 8 22 23 13 24 25 26 27 14 29 15 28 14 30 31 16 32 17 18 19 33 20 34 21 21 35 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 12 5 28 15 32 16 2 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 8.9962 10.7282 4.666 3.8 5.5321 3.8 5.5321 4.666 2.9061 4.666 2.9061 6.3981 2 2 7.2641 8.1301 8.1301 8.9962 8.9962 9.8622 9.8622 6.069 4.666 2.9132 4.046 4.666 5.286 6.3981 2.9132 1.4643 1.4643 7.2641 7.5932 8.9962 10.3991 9.5331 11.2651 -2.1123 -1.1123 0.3877 0.8877 0.8877 1.8877 1.8877 2.3877 0.353 -0.6123 2.4223 0.3877 0.8669 1.9085 0.8877 0.3877 -0.6123 0.8877 -1.1123 0.3877 -0.6123 2.1977 3.0077 -0.267 -0.6123 -1.2323 -0.6123 -0.2323 3.0423 0.5548 2.2205 1.5077 -0.9223 1.5077 0.6977 -2.4223 -0.8023 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 6 6 7 9 11 13 16 16 17 18 19 20 4 5 6 9 7 8 11 8 13 14 14 17 18 19 20 21 21 1 Compound Canonicalized 5 2010.01.29 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 00000371E07A30000000000000000000000000000000000000003C6080000000000000B1F400001E00000800000C0C819E0432C6F30C1200A0032462440082802021222008D8203EEC980926E2C2919384700964C011C9D80790C0900E20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-2-(1-methylquinolin-1-ium-2-yl)vinyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-2-(1-methyl-2-quinolin-1-iumyl)ethenyl]benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(<I>E</I>)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-2-(1-methylquinolin-1-ium-2-yl)vinyl]pyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15NO2/c1-19-15(10-8-14-4-2-3-5-16(14)19)9-6-13-7-11-17(20)18(21)12-13/h2-12,21H,1H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HHIQNMQUGDFKDP-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=C(C=CC2=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=C(C=CC2=CC=CC=C21)/C=C/C3=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 1 0 0 1 -1