69919564 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 53 7 6 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 -1 2 1 2 2 2 3 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 17 18 19 19 20 21 21 21 22 22 22 4 7 15 4 5 8 10 6 9 7 23 24 17 25 13 26 18 27 13 16 19 14 16 21 28 20 22 29 30 31 32 18 33 34 20 35 36 37 38 39 40 41 42 1 2 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 9 5 26 13 11 28 3 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 8.3549 3.2018 2.3358 2.3358 3.2018 4.0678 4.0678 1.4418 3.2018 1.4418 4.0678 4.9338 4.0678 4.0678 3.2018 4.9338 0.5357 0.5357 3.2018 3.2018 5.7998 4.0678 4.6047 4.6047 1.449 2.6648 1.449 4.6047 2.5818 3.2018 3.8218 5.4708 0 0 2.6648 2.6648 6.1098 6.3368 5.4898 4.6878 4.0678 3.4478 4.6177 1.62 3.12 2.12 3.62 3.12 2.12 3.6547 4.62 1.5853 6.12 7.62 5.12 8.12 0.62 6.62 3.1408 2.0992 6.62 7.62 8.12 9.12 3.43 1.81 4.2746 4.93 0.9654 4.81 0.62 0 0.62 6.31 3.4529 1.7871 6.31 7.93 7.5831 8.43 8.6569 9.12 9.74 9.12 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 2 2 3 3 3 4 5 6 8 9 10 11 11 12 12 14 17 19 4 7 4 5 8 10 6 7 17 13 18 16 19 14 16 20 18 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 361 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A00000002000000000000000000000000000000003C6080000000000000B1F400001C00000000000C08C11E043EC0F30C1000A0033467440082802031022008D8203864980820E2C09191842008608000C8C8071080C00EC0000200001200008000040000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(3,4-dimethylphenyl)vinyl]-1-methyl-quinolin-1-ium;iodide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium;iodide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium;iodide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium;iodide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(3,4-dimethylphenyl)ethenyl]-1-methyl-quinolin-1-ium;iodide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(3,4-dimethylphenyl)vinyl]-1-methyl-quinolin-1-ium;iodide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H20N.HI/c1-15-8-9-17(14-16(15)2)10-11-18-12-13-21(3)20-7-5-4-6-19(18)20;/h4-14H,1-3H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WWIVLWXGPQUBIP-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.06405 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H20IN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)C=CC2=CC=[N+](C3=CC=CC=C23)C)C.[I-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)C=CC2=CC=[N+](C3=CC=CC=C23)C)C.[I-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 3.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.06405 22 0 0 0 1 0 1 0 2 -1