4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

C28H38N+ — CID 158978662

About 4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (PubChem CID 158978662) has the molecular formula C28H38N+ and a molecular weight of 389.63 g/mol. Its IUPAC name is 4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

Molecular Properties

• Compound Name: 4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
• PubChem CID: 158978662
• Molecular Formula: C28H38N+
• Molecular Weight: 389.63 g/mol
• Exact Mass: 389.31
• IUPAC Name: 4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
• SMILES: [2H]c1c(C)[n+](C)c(-c2cc(C)cc(C)c2C)c2cc(C)c(C(C(C)C)C(C)C)cc12
• InChI: InChI=1S/C28H38N/c1-16(2)27(17(3)4)24-15-23-14-21(8)29(10)28(26(23)13-20(24)7)25-12-18(5)11-19(6)22(25)9/h11-17,27H,1-10H3/q+1/i14D
• InChIKey: HBESWOCUHNMAPQ-FCFVPJCTSA-N
• XLogP: 7.27
• TPSA: 3.88 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.63
LogP ≤ 5	7.27
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 4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The IUPAC name of 4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (CID 158978662) is 4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

What is the SMILES notation for 4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The canonical SMILES for 4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(C)cc(C)c2C)c2cc(C)c(C(C(C)C)C(C)C)cc12.

What is the InChIKey of 4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

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

What are the key properties of 4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium has a molecular weight of 389.63 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 158978662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).