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

C140H190N5+5 — CID 158913914

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

1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]-6-pentan-3-ylisoquinolin-2-ium (PubChem CID 158913914) has the molecular formula C140H190N5+5 and a molecular weight of 1950.14 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]-6-pentan-3-ylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]-6-pentan-3-ylisoquinolin-2-ium
• PubChem CID: 158913914
• Molecular Formula: C140H190N5+5
• Molecular Weight: 1950.14 g/mol
• Exact Mass: 1948.54
• IUPAC Name: 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]-6-pentan-3-ylisoquinolin-2-ium
• SMILES: [2H]c1c(C)[n+](C)c(-c2cc(C(C)(C)C)cc(C)c2C)c2ccc(C(CC)CC)cc12.[2H]c1c(C)[n+](C)c(-c2cc(C(C)(C)C)ccc2C)c2ccc(C(CC)CC)cc12.[2H]c1c(C)[n+](C)c(-c2cc(C(C)C)cc(C)c2C)c2ccc(C(CC)CC)cc12.[2H]c1c([2H])[n+](C)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2C)c2ccc(C(CC)CC)cc12.[2H]c1c([2H])[n+](C)c(-c2cc(C(C)C)cc(C(C)C)c2C)c2ccc(C(CC)CC)cc12
• InChI: InChI=1S/C30H42N.2C28H38N.2C27H36N/c1-11-21(12-2)22-13-14-25-23(17-22)15-16-31(10)28(25)26-18-24(29(4,5)6)19-27(20(26)3)30(7,8)9;1-10-21(11-2)22-12-13-25-23(16-22)15-19(4)29(9)27(25)26-17-24(28(6,7)8)14-18(3)20(26)5;1-9-21(10-2)22-11-12-25-23(15-22)13-14-29(8)28(25)27-17-24(18(3)4)16-26(19(5)6)20(27)7;1-9-20(10-2)21-12-14-24-22(16-21)15-19(4)28(8)26(24)25-17-23(27(5,6)7)13-11-18(25)3;1-9-21(10-2)22-11-12-25-24(15-22)14-19(6)28(8)27(25)26-16-23(17(3)4)13-18(5)20(26)7/h13-19,21H,11-12H2,1-10H3;12-17,21H,10-11H2,1-9H3;11-19,21H,9-10H2,1-8H3;11-17,20H,9-10H2,1-8H3;11-17,21H,9-10H2,1-8H3/q5*+1/i15D,16D;15D;13D,14D;15D;14D
• InChIKey: QCZYQAGONOPLGP-CHLBHBAJSA-N
• XLogP: 37.82
• TPSA: 19.40 Ų
• Rotatable Bonds: 23
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1950.14
LogP ≤ 5	37.82
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-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]-6-pentan-3-ylisoquinolin-2-ium?

The IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]-6-pentan-3-ylisoquinolin-2-ium (CID 158913914) is 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]-6-pentan-3-ylisoquinolin-2-ium.

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

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

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

The InChIKey is QCZYQAGONOPLGP-CHLBHBAJSA-N. The full InChI is InChI=1S/C30H42N.2C28H38N.2C27H36N/c1-11-21(12-2)22-13-14-25-23(17-22)15-16-31(10)28(25)26-18-24(29(4,5)6)19-27(20(26)3)30(7,8)9;1-10-21(11-2)22-12-13-25-23(16-22)15-19(4)29(9)27(25)26-17-24(28(6,7)8)14-18(3)20(26)5;1-9-21(10-2)22-11-12-25-23(15-22)13-14-29(8)28(25)27-17-24(18(3)4)16-26(19(5)6)20(27)7;1-9-20(10-2)21-12-14-24-22(16-21)15-19(4)28(8)26(24)25-17-23(27(5,6)7)13-11-18(25)3;1-9-21(10-2)22-11-12-25-24(15-22)14-19(6)28(8)27(25)26-16-23(17(3)4)13-18(5)20(26)7/h13-19,21H,11-12H2,1-10H3;12-17,21H,10-11H2,1-9H3;11-19,21H,9-10H2,1-8H3;11-17,20H,9-10H2,1-8H3;11-17,21H,9-10H2,1-8H3/q5*+1/i15D,16D;15D;13D,14D;15D;14D.

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

1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]-6-pentan-3-ylisoquinolin-2-ium has a molecular weight of 1950.14 g/mol, XLogP of 37.82, 23 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-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]-6-pentan-3-ylisoquinolin-2-ium is sourced from PubChem (CID 158913914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).