1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium

C162H163N8OS+7 — CID 157319895

About 1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium

1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium (PubChem CID 157319895) has the molecular formula C162H163N8OS+7 and a molecular weight of 2272.22 g/mol. Its IUPAC name is 1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium
• PubChem CID: 157319895
• Molecular Formula: C162H163N8OS+7
• Molecular Weight: 2272.22 g/mol
• Exact Mass: 2270.28
• IUPAC Name: 1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium
• SMILES: Cc1cc2c3c([n+](C)c(C)cc3c1)-c1c(C)cccc1C2(C)C.Cc1ccc2c(-c3cc4c(cc3C)-c3ccccc3C4(C)C)[n+](C)c(C)cc2c1.Cc1ccc2c(-c3cc4c(cc3C)c3ccccc3n4C(C)C)[n+](C)c(C)cc2c1.Cc1ccc2c(-c3cc4ccccc4cc3C)[n+](C)c(C)cc2c1.Cc1ccc2c(-c3cc4occc4cc3C)[n+](C)c(C)cc2c1.Cc1ccc2c(-c3cc4sccc4cc3C)[n+](C)c(C)cc2c1.[2H]c1cc([2H])c(C)c(-c2c3ccc(C)cc3cc(C)[n+]2C)c1
• InChI: InChI=1S/C28H29N2.C28H28N.C23H22N.C22H24N.C21H20NO.C21H20NS.C19H20N/c1-17(2)30-26-10-8-7-9-23(26)25-14-19(4)24(16-27(25)30)28-22-12-11-18(3)13-21(22)15-20(5)29(28)6;1-17-11-12-21-20(13-17)15-19(3)29(6)27(21)23-16-26-24(14-18(23)2)22-9-7-8-10-25(22)28(26,4)5;1-15-9-10-21-20(11-15)13-17(3)24(4)23(21)22-14-19-8-6-5-7-18(19)12-16(22)2;1-13-10-16-12-15(3)23(6)21-19-14(2)8-7-9-17(19)22(4,5)18(11-13)20(16)21;2*1-13-5-6-18-17(9-13)11-15(3)22(4)21(18)19-12-20-16(7-8-23-20)10-14(19)2;1-13-9-10-18-16(11-13)12-15(3)20(4)19(18)17-8-6-5-7-14(17)2/h7-17H,1-6H3;7-16H,1-6H3;5-14H,1-4H3;7-12H,1-6H3;2*5-12H,1-4H3;5-12H,1-4H3/q7*+1/i;;;;;;6D,7D
• InChIKey: QPGPLHZCTOYLGG-IFJGVYROSA-N
• XLogP: 38.54
• TPSA: 45.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2272.22
LogP ≤ 5	38.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium?

The IUPAC name of 1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium (CID 157319895) is 1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium.

What is the SMILES notation for 1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium?

The canonical SMILES for 1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium is Cc1cc2c3c([n+](C)c(C)cc3c1)-c1c(C)cccc1C2(C)C.Cc1ccc2c(-c3cc4c(cc3C)-c3ccccc3C4(C)C)[n+](C)c(C)cc2c1.Cc1ccc2c(-c3cc4c(cc3C)c3ccccc3n4C(C)C)[n+](C)c(C)cc2c1.Cc1ccc2c(-c3cc4ccccc4cc3C)[n+](C)c(C)cc2c1.Cc1ccc2c(-c3cc4occc4cc3C)[n+](C)c(C)cc2c1.Cc1ccc2c(-c3cc4sccc4cc3C)[n+](C)c(C)cc2c1.[2H]c1cc([2H])c(C)c(-c2c3ccc(C)cc3cc(C)[n+]2C)c1.

What is the InChIKey of 1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium?

The InChIKey is QPGPLHZCTOYLGG-IFJGVYROSA-N. The full InChI is InChI=1S/C28H29N2.C28H28N.C23H22N.C22H24N.C21H20NO.C21H20NS.C19H20N/c1-17(2)30-26-10-8-7-9-23(26)25-14-19(4)24(16-27(25)30)28-22-12-11-18(3)13-21(22)15-20(5)29(28)6;1-17-11-12-21-20(13-17)15-19(3)29(6)27(21)23-16-26-24(14-18(23)2)22-9-7-8-10-25(22)28(26,4)5;1-15-9-10-21-20(11-15)13-17(3)24(4)23(21)22-14-19-8-6-5-7-18(19)12-16(22)2;1-13-10-16-12-15(3)23(6)21-19-14(2)8-7-9-17(19)22(4,5)18(11-13)20(16)21;2*1-13-5-6-18-17(9-13)11-15(3)22(4)21(18)19-12-20-16(7-8-23-20)10-14(19)2;1-13-9-10-18-16(11-13)12-15(3)20(4)19(18)17-8-6-5-7-14(17)2/h7-17H,1-6H3;7-16H,1-6H3;5-14H,1-4H3;7-12H,1-6H3;2*5-12H,1-4H3;5-12H,1-4H3/q7*+1/i;;;;;;6D,7D.

What are the key properties of 1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium?

1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium has a molecular weight of 2272.22 g/mol, XLogP of 38.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium is sourced from PubChem (CID 157319895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).