52915134 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 17 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 1 1 1 -1 4 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 22 13 37 15 22 5 8 10 6 23 24 11 25 26 8 9 13 27 12 14 12 28 17 18 29 15 16 30 16 31 19 32 20 33 21 34 21 35 36 38 39 40 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 2 1 2 1 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 5.0814 3.135 1.403 5.801 6.6651 7.5331 4.001 4.895 4.001 5.801 8.3972 4.895 3.135 3.135 2.269 2.269 8.3933 9.2651 9.2574 10.1292 10.1254 0.5369 6.2648 7.0618 7.9334 7.1364 4.8878 6.3368 4.8878 3.135 1.732 7.8552 9.2675 9.255 10.6673 10.6611 2.5981 0.8469 0 0.2269 0 3.6768 4.6768 5.156 4.6526 5.1493 5.1768 4.6421 6.1768 6.1976 4.646 6.7114 4.6768 6.6768 5.1768 6.1768 3.646 5.1426 3.1426 4.6393 3.6393 5.1768 4.1792 4.1761 5.6227 5.6258 4.0222 6.5097 7.3314 7.2968 6.4868 3.338 5.7626 2.5226 4.9472 3.3272 3.3668 5.7137 5.4868 4.6398 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 7 9 9 10 11 11 13 14 15 17 18 19 20 8 10 8 9 13 12 14 12 17 18 15 16 16 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 316 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30000400000000000000000000000000000000003C6080000000000000B1F400001E00000800000C04C19A063E86D30C1600A0023067440082882031222008D8203EEC980D2662C6B19B84702B66C019CBF807B0D0B20EA0000100001840004000020000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-2-(2-phenylethyl)-8-isoquinolin-2-iumol;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-2-phenethyl-isoquinolin-2-ium-8-ol;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17NO2.ClH/c1-21-17-8-7-15-10-12-19(13-16(15)18(17)20)11-9-14-5-3-2-4-6-14;/h2-8,10,12-13H,9,11H2,1H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CMRCGUDSMXFBEL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.1026065 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18ClNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C2=C(C=C1)C=C[N+](=C2)CCC3=CC=CC=C3)O.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C2=C(C=C1)C=C[N+](=C2)CCC3=CC=CC=C3)O.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 33.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.1026065 22 0 0 0 0 0 0 0 2 -1