16196807 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 17 8 8 7 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 4 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 16 16 16 15 16 15 5 7 8 6 9 10 11 15 17 18 12 19 13 20 12 21 14 22 23 14 24 25 26 27 28 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 7.4968 4.0678 4.9338 3.2018 2.3358 2.3358 3.2018 4.0678 1.4418 3.2018 1.4418 4.0678 0.5357 0.5357 4.0678 4.9338 2.5912 2.9897 4.6047 1.449 3.2018 1.449 4.6047 0 0 4.6238 5.4708 5.2438 2.8425 1.0369 2.5369 3.5369 4.0369 5.0369 2.5369 4.0369 3.5023 5.5369 5.5716 5.0369 4.0161 5.0578 2.0369 0.5369 2.6446 1.9543 3.7269 2.8823 6.1569 6.1916 5.3469 3.704 5.3698 0 0.2269 1.0739 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 8 9 10 11 13 5 8 6 9 10 11 12 13 12 14 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 230 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07230000400000000000000000000000000000000003C4000000000000000B1F000001E00000000000C08C19E063EC8F30C1400A80334F74C0082802031022008D820B864980A20E2C091B1852008608000D8C8071080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-quinolin-1-ium-1-ylacetate;chloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-quinolin-1-iumyl)acetic acid methyl ester;chloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-quinolin-1-ium-1-ylacetate;chloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-quinolin-1-ium-1-ylacetate;chloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-quinolin-1-ium-1-ylethanoate;chloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-quinolin-1-ium-1-ylacetic acid methyl ester;chloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12NO2.ClH/c1-15-12(14)9-13-8-4-6-10-5-2-3-7-11(10)13;/h2-8H,9H2,1H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CTEWGNRHPGXBFR-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.0556563 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H12ClNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.68 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C[N+]1=CC=CC2=CC=CC=C21.[Cl-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C[N+]1=CC=CC2=CC=CC=C21.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 30.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.0556563 16 0 0 0 0 0 0 0 2 -1