59595337 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 8 8 7 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 3 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 18 39 20 40 4 5 6 7 10 8 11 13 23 24 9 12 9 25 26 14 27 16 28 15 29 30 31 32 15 33 34 17 35 18 19 20 21 36 22 22 37 38 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 11 5 28 16 35 17 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 38 39 40 7.2641 8.9962 4.666 3.8 5.5321 4.666 3.8 5.5321 4.666 2.9061 6.3981 2.9061 3.8 2 2 7.2641 8.1301 8.1301 8.9962 8.9962 9.8622 9.8622 4.8781 5.2766 6.069 4.666 2.9132 6.3981 2.9132 3.49 3.2631 4.11 1.4643 1.4643 7.2641 8.9962 10.3991 10.3991 7.2641 9.5331 -1.1123 -2.1123 0.3877 0.8877 0.8877 -0.6123 1.8877 1.8877 2.3877 0.353 0.3877 2.4223 -1.1123 0.8669 1.9085 0.8877 0.3877 -0.6123 0.8877 -1.1123 0.3877 -0.6123 -1.1949 -0.5047 2.1977 3.0077 -0.267 -0.2323 3.0423 -0.5754 -1.4223 -1.6493 0.5548 2.2205 1.5077 1.5077 0.6977 -0.9223 -1.7323 -2.4223 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 7 7 8 10 12 14 17 17 18 19 20 21 4 5 7 10 8 9 12 9 14 15 15 18 19 20 21 22 22 1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 384 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30000000000000000000000000000000000000003C6080000000000000B1F400001E00000800000C0CC19E0432C6F30C1200A0032462440082802021222008D8203EEC980926E2C2919384700964C011C9D80790C0B00E00000100000A40000000020000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-2-(1-ethylquinolin-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 3-[(E)-2-(1-ethyl-2-quinolin-1-iumyl)ethenyl]benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(<I>E</I>)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)vinyl]pyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17NO2/c1-2-20-16(12-10-14-6-3-4-8-17(14)20)13-11-15-7-5-9-18(21)19(15)22/h3-13,21H,2H2,1H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CRFLALUNKXMJIL-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.133753817 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18NO2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(C=CC2=CC=CC=C21)C=CC3=C(C(=CC=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(C=CC2=CC=CC=C21)/C=C/C3=C(C(=CC=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 2021.05.07 292.133753817 22 0 0 0 1 1 0 0 1 -1