2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium

C137H147N6OS+5 — CID 161425921

About 2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium

2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 161425921) has the molecular formula C137H147N6OS+5 and a molecular weight of 1932.83 g/mol. Its IUPAC name is 2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium
• PubChem CID: 161425921
• Molecular Formula: C137H147N6OS+5
• Molecular Weight: 1932.83 g/mol
• Exact Mass: 1931.18
• IUPAC Name: 2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium
• SMILES: [2H]c1c(C)[n+](C)c(-c2cc3c(cc2C)-c2ccccc2C3(C)C)c2ccc(C3CCCC3)cc12.[2H]c1c(C)[n+](C)c(-c2cc3c(cc2C)c2ccccc2n3C(C)C)c2ccc(C3CCCC3)cc12.[2H]c1c(C)[n+](C)c(-c2cc3occc3cc2C)c2ccc(C3CCCC3)cc12.[2H]c1c(C)[n+](C)c(-c2cc3sccc3cc2C)c2ccc(C3CCCC3)cc12.[2H]c1cc(C)c(C)c(-c2c3ccc(C4CCCC4)cc3c([2H])c([2H])[n+]2C)c1
• InChI: InChI=1S/C32H35N2.C32H34N.C25H26NO.C25H26NS.C23H26N/c1-20(2)34-30-13-9-8-12-27(30)29-16-21(3)28(19-31(29)34)32-26-15-14-24(23-10-6-7-11-23)18-25(26)17-22(4)33(32)5;1-20-16-28-26-12-8-9-13-29(26)32(3,4)30(28)19-27(20)31-25-15-14-23(22-10-6-7-11-22)18-24(25)17-21(2)33(31)5;2*1-16-12-20-10-11-27-24(20)15-23(16)25-22-9-8-19(18-6-4-5-7-18)14-21(22)13-17(2)26(25)3;1-16-7-6-10-21(17(16)2)23-22-12-11-19(18-8-4-5-9-18)15-20(22)13-14-24(23)3/h8-9,12-20,23H,6-7,10-11H2,1-5H3;8-9,12-19,22H,6-7,10-11H2,1-5H3;2*8-15,18H,4-7H2,1-3H3;6-7,10-15,18H,4-5,8-9H2,1-3H3/q5*+1/i2*17D;2*13D;6D,13D,14D
• InChIKey: DVIALWMTEMMGQC-SUKVZPPVSA-N
• XLogP: 34.98
• TPSA: 37.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1932.83
LogP ≤ 5	34.98
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 2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium?

The IUPAC name of 2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium (CID 161425921) is 2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium.

What is the SMILES notation for 2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium?

The canonical SMILES for 2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc3c(cc2C)-c2ccccc2C3(C)C)c2ccc(C3CCCC3)cc12.[2H]c1c(C)[n+](C)c(-c2cc3c(cc2C)c2ccccc2n3C(C)C)c2ccc(C3CCCC3)cc12.[2H]c1c(C)[n+](C)c(-c2cc3occc3cc2C)c2ccc(C3CCCC3)cc12.[2H]c1c(C)[n+](C)c(-c2cc3sccc3cc2C)c2ccc(C3CCCC3)cc12.[2H]c1cc(C)c(C)c(-c2c3ccc(C4CCCC4)cc3c([2H])c([2H])[n+]2C)c1.

What is the InChIKey of 2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium?

The InChIKey is DVIALWMTEMMGQC-SUKVZPPVSA-N. The full InChI is InChI=1S/C32H35N2.C32H34N.C25H26NO.C25H26NS.C23H26N/c1-20(2)34-30-13-9-8-12-27(30)29-16-21(3)28(19-31(29)34)32-26-15-14-24(23-10-6-7-11-23)18-25(26)17-22(4)33(32)5;1-20-16-28-26-12-8-9-13-29(26)32(3,4)30(28)19-27(20)31-25-15-14-23(22-10-6-7-11-22)18-24(25)17-21(2)33(31)5;2*1-16-12-20-10-11-27-24(20)15-23(16)25-22-9-8-19(18-6-4-5-7-18)14-21(22)13-17(2)26(25)3;1-16-7-6-10-21(17(16)2)23-22-12-11-19(18-8-4-5-9-18)15-20(22)13-14-24(23)3/h8-9,12-20,23H,6-7,10-11H2,1-5H3;8-9,12-19,22H,6-7,10-11H2,1-5H3;2*8-15,18H,4-7H2,1-3H3;6-7,10-15,18H,4-5,8-9H2,1-3H3/q5*+1/i2*17D;2*13D;6D,13D,14D.

What are the key properties of 2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium?

2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 1932.83 g/mol, XLogP of 34.98, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 161425921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).