52915254 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 17 9 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 1 1 -1 5 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 15 15 16 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 20 14 23 16 24 6 10 11 7 25 26 13 27 28 9 10 14 12 15 29 12 30 31 18 19 16 17 32 17 33 20 34 21 35 22 22 36 37 38 39 40 41 42 43 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 2 1 1 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 41 42 43 5.2465 10.9972 3.135 1.403 5.801 6.6651 7.5331 4.001 4.001 4.895 5.801 4.895 8.3972 3.135 3.135 2.269 2.269 9.2651 8.3933 10.1292 9.2574 10.1254 2.269 0.5369 6.2648 7.0618 7.9334 7.1364 4.8878 6.3368 4.8878 3.135 1.732 9.2675 7.8552 9.255 10.6611 1.959 1.732 2.579 0.8469 0 0.2269 0 5.1341 3.675 4.675 5.1541 4.6508 5.1475 5.175 6.175 4.6403 6.1958 6.7096 4.6441 4.675 6.675 5.175 6.175 5.1408 3.6442 4.6375 3.1408 3.6375 3.175 5.175 4.1774 4.1743 5.6209 5.624 4.0203 6.5078 7.3296 7.295 6.485 5.7608 3.3362 2.5208 3.3254 3.7119 2.865 2.638 5.7119 5.485 4.638 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 8 9 9 11 13 13 14 15 16 18 19 20 21 10 11 9 10 14 12 15 12 18 19 16 17 17 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 367 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A31000400000000000000000000000000000000003C6080000000000000B1F400001F00000000000C04C19A0E3E86D30C1400A0023067440082882031222008D8203EEC980D2662C4B19B84302A66C019CAE807B0D0B20EA0000100001840004000020000308000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(3-fluorophenyl)ethyl]-7,8-dimethoxy-isoquinolin-2-ium;chloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(3-fluorophenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium;chloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(3-fluorophenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium;chloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(3-fluorophenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium;chloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(3-fluorophenyl)ethyl]-7,8-dimethoxy-isoquinolin-2-ium;chloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(3-fluorophenyl)ethyl]-7,8-dimethoxy-isoquinolin-2-ium;chloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H19FNO2.ClH/c1-22-18-7-6-15-9-11-21(13-17(15)19(18)23-2)10-8-14-4-3-5-16(20)12-14;/h3-7,9,11-13H,8,10H2,1-2H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZVFCRZXTLBSIQW-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.1088347 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H19ClFNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C2=C(C=C1)C=C[N+](=C2)CCC3=CC(=CC=C3)F)OC.[Cl-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C2=C(C=C1)C=C[N+](=C2)CCC3=CC(=CC=C3)F)OC.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 22.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.1088347 24 0 0 0 0 0 0 0 2 -1