1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium

C136H182N5+5 — CID 157299032

About 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium

1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium (PubChem CID 157299032) has the molecular formula C136H182N5+5 and a molecular weight of 1893.02 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
• PubChem CID: 157299032
• Molecular Formula: C136H182N5+5
• Molecular Weight: 1893.02 g/mol
• Exact Mass: 1891.47
• IUPAC Name: 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
• SMILES: [2H]c1c(C)[n+](C)c(-c2cc(C(C)(C)C)cc(C)c2C)c2ccc(CC(C)(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2cc(C(C)(C)C)ccc2C)c2ccc(CC(C)(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2cc(C(C)C)cc(C)c2C)c2ccc(CC(C)(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2cc(C(C)C)ccc2C)c2ccc(CC(C)(C)C)cc12.[2H]c1c([2H])[n+](C)c(-c2cc(C(C)C)cc(C(C)C)c2C)c2ccc(CC(C)(C)C)cc12
• InChI: InChI=1S/2C28H38N.2C27H36N.C26H34N/c1-18-13-23(28(7,8)9)16-25(20(18)3)26-24-12-11-21(17-27(4,5)6)15-22(24)14-19(2)29(26)10;1-18(2)23-15-25(19(3)4)20(5)26(16-23)27-24-11-10-21(17-28(6,7)8)14-22(24)12-13-29(27)9;1-18-10-12-22(27(6,7)8)16-24(18)25-23-13-11-20(17-26(3,4)5)15-21(23)14-19(2)28(25)9;1-17(2)22-12-18(3)20(5)25(15-22)26-24-11-10-21(16-27(6,7)8)14-23(24)13-19(4)28(26)9;1-17(2)21-11-9-18(3)24(15-21)25-23-12-10-20(16-26(5,6)7)14-22(23)13-19(4)27(25)8/h11-16H,17H2,1-10H3;10-16,18-19H,17H2,1-9H3;10-16H,17H2,1-9H3;10-15,17H,16H2,1-9H3;9-15,17H,16H2,1-8H3/q5*+1/i14D;12D,13D;14D;2*13D
• InChIKey: QURJABHEWQEZTO-RNDTVICXSA-N
• XLogP: 35.08
• TPSA: 19.40 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1893.02
LogP ≤ 5	35.08
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 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?

The IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium (CID 157299032) is 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium.

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

The canonical SMILES for 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(C(C)(C)C)cc(C)c2C)c2ccc(CC(C)(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2cc(C(C)(C)C)ccc2C)c2ccc(CC(C)(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2cc(C(C)C)cc(C)c2C)c2ccc(CC(C)(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2cc(C(C)C)ccc2C)c2ccc(CC(C)(C)C)cc12.[2H]c1c([2H])[n+](C)c(-c2cc(C(C)C)cc(C(C)C)c2C)c2ccc(CC(C)(C)C)cc12.

What is the InChIKey of 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?

The InChIKey is QURJABHEWQEZTO-RNDTVICXSA-N. The full InChI is InChI=1S/2C28H38N.2C27H36N.C26H34N/c1-18-13-23(28(7,8)9)16-25(20(18)3)26-24-12-11-21(17-27(4,5)6)15-22(24)14-19(2)29(26)10;1-18(2)23-15-25(19(3)4)20(5)26(16-23)27-24-11-10-21(17-28(6,7)8)14-22(24)12-13-29(27)9;1-18-10-12-22(27(6,7)8)16-24(18)25-23-13-11-20(17-26(3,4)5)15-21(23)14-19(2)28(25)9;1-17(2)22-12-18(3)20(5)25(15-22)26-24-11-10-21(16-27(6,7)8)14-23(24)13-19(4)28(26)9;1-17(2)21-11-9-18(3)24(15-21)25-23-12-10-20(16-26(5,6)7)14-22(23)13-19(4)27(25)8/h11-16H,17H2,1-10H3;10-16,18-19H,17H2,1-9H3;10-16H,17H2,1-9H3;10-15,17H,16H2,1-9H3;9-15,17H,16H2,1-8H3/q5*+1/i14D;12D,13D;14D;2*13D.

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

1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium has a molecular weight of 1893.02 g/mol, XLogP of 35.08, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 157299032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).