60133451 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 6 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 2 11 15 3 4 5 7 6 13 10 14 12 16 8 23 9 17 10 18 24 12 25 26 19 27 28 29 30 31 32 33 20 34 21 35 22 36 20 37 38 22 39 40 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 5.5321 4.666 4.666 3.8 3.8 3.8 5.5321 5.5321 4.666 3.8 5.5321 4.666 2.9061 2.934 6.3981 2.9061 6.4421 4.65 2 2 6.4501 5.548 6.069 3.2631 6.069 4.666 2.9132 3.244 2.397 2.624 6.0881 6.935 6.7081 2.9132 6.9754 4.1095 1.4643 1.4643 6.9882 5.5456 1.7673 1.2673 0.2673 1.7673 -0.2327 2.7673 -0.2327 -1.2327 -1.7327 -1.2327 2.7673 3.2673 1.2326 0.2673 1.2673 3.302 -1.7396 -2.7742 1.7465 2.7881 -2.7811 -3.302 0.0773 -1.5427 3.0773 3.8873 0.6127 0.8042 0.5773 -0.2696 0.7304 0.9573 1.8042 3.9219 -1.4234 -3.078 1.4344 3.1002 -3.0891 -3.922 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 3 3 4 4 5 6 6 7 8 8 9 9 11 13 16 17 18 19 21 2 11 4 5 7 6 13 10 12 16 8 9 17 10 18 12 19 20 21 22 20 22 1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 378 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A00000000000000000000000000000000000000003C60C1000000000000F1F400001C00000000000C08C11E043E80D30C1000A0033467440082802031022008D8203864980820E2C09191842008608000C8C8071080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-1-(3-methyl-2-naphthyl)isoquinolin-2-ium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-1-(3-methyl-2-naphthalenyl)isoquinolin-2-ium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-1-(3-methyl-2-naphthyl)isoquinolin-2-ium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H18N/c1-15-13-17-8-3-4-9-18(17)14-20(15)21-19-10-6-5-7-16(19)11-12-22(21)2/h3-14H,1-2H3/q+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TTWQDCIFTKCFLN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.143924578 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H18N+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=CC=CC=C2C=C1C3=[N+](C=CC4=CC=CC=C43)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=CC=CC=C2C=C1C3=[N+](C=CC4=CC=CC=C43)C 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 2021.05.07 284.143924578 22 0 0 0 0 0 0 0 1 -1