3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane

C121H139FN4+4 — CID 157066707

About 3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane

3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane (PubChem CID 157066707) has the molecular formula C121H139FN4+4 and a molecular weight of 1669.48 g/mol. Its IUPAC name is 3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane.

Molecular Properties

• Compound Name: 3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane
• PubChem CID: 157066707
• Molecular Formula: C121H139FN4+4
• Molecular Weight: 1669.48 g/mol
• Exact Mass: 1668.10
• IUPAC Name: 3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane
• SMILES: C.Cc1cc(-c2c(C)cccc2C)ccc1-c1c2ccc(CC(C)(C)C)cc2cc(C)[n+]1C.Cc1cc(-c2ccccc2)ccc1-c1c2ccc(CC(C)(C)C)cc2cc(C)[n+]1C.Cc1cc(F)c(-c2ccccc2)cc1-c1c2ccc(CC(C)(C)C)cc2cc(C)[n+]1C.[2H]c1cc2cc(CC(C)(C)C)ccc2c(-c2cc(-c3ccccc3)cc(C(C)C)c2C)[n+]1C
• InChI: InChI=1S/2C31H36N.C29H31FN.C29H32N.CH4/c1-20-10-9-11-21(2)29(20)25-13-15-27(22(3)16-25)30-28-14-12-24(19-31(5,6)7)18-26(28)17-23(4)32(30)8;1-21(2)28-18-26(24-11-9-8-10-12-24)19-29(22(28)3)30-27-14-13-23(20-31(4,5)6)17-25(27)15-16-32(30)7;1-19-14-27(30)26(22-10-8-7-9-11-22)17-25(19)28-24-13-12-21(18-29(3,4)5)16-23(24)15-20(2)31(28)6;1-20-16-24(23-10-8-7-9-11-23)13-15-26(20)28-27-14-12-22(19-29(3,4)5)18-25(27)17-21(2)30(28)6;/h9-18H,19H2,1-8H3;8-19,21H,20H2,1-7H3;7-17H,18H2,1-6H3;7-18H,19H2,1-6H3;1H4/q4*+1;/i;16D
• InChIKey: ZCTYXNSAIGLRAW-GTMHWQFGSA-N
• XLogP: 31.02
• TPSA: 15.52 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1669.48
LogP ≤ 5	31.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane?

The IUPAC name of 3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane (CID 157066707) is 3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane.

What is the SMILES notation for 3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane?

The canonical SMILES for 3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane is C.Cc1cc(-c2c(C)cccc2C)ccc1-c1c2ccc(CC(C)(C)C)cc2cc(C)[n+]1C.Cc1cc(-c2ccccc2)ccc1-c1c2ccc(CC(C)(C)C)cc2cc(C)[n+]1C.Cc1cc(F)c(-c2ccccc2)cc1-c1c2ccc(CC(C)(C)C)cc2cc(C)[n+]1C.[2H]c1cc2cc(CC(C)(C)C)ccc2c(-c2cc(-c3ccccc3)cc(C(C)C)c2C)[n+]1C.

What is the InChIKey of 3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane?

The InChIKey is ZCTYXNSAIGLRAW-GTMHWQFGSA-N. The full InChI is InChI=1S/2C31H36N.C29H31FN.C29H32N.CH4/c1-20-10-9-11-21(2)29(20)25-13-15-27(22(3)16-25)30-28-14-12-24(19-31(5,6)7)18-26(28)17-23(4)32(30)8;1-21(2)28-18-26(24-11-9-8-10-12-24)19-29(22(28)3)30-27-14-13-23(20-31(4,5)6)17-25(27)15-16-32(30)7;1-19-14-27(30)26(22-10-8-7-9-11-22)17-25(19)28-24-13-12-21(18-29(3,4)5)16-23(24)15-20(2)31(28)6;1-20-16-24(23-10-8-7-9-11-23)13-15-26(20)28-27-14-12-22(19-29(3,4)5)18-25(27)17-21(2)30(28)6;/h9-18H,19H2,1-8H3;8-19,21H,20H2,1-7H3;7-17H,18H2,1-6H3;7-18H,19H2,1-6H3;1H4/q4*+1;/i;16D;;;.

What are the key properties of 3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane?

3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane has a molecular weight of 1669.48 g/mol, XLogP of 31.02, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane is sourced from PubChem (CID 157066707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).