1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium

C39H41F3NO4+ — CID 68917808

About 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium

1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium (PubChem CID 68917808) has the molecular formula C39H41F3NO4+ and a molecular weight of 644.75 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium
• PubChem CID: 68917808
• Molecular Formula: C39H41F3NO4+
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.30
• IUPAC Name: 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium
• SMILES: COc1cc2cc[n+](Cc3cccc(OC)c3OCc3ccc(C(F)(F)F)cc3)c(CCc3ccc(C(C)(C)C)cc3)c2cc1OC
• InChI: InChI=1S/C39H41F3NO4/c1-38(2,3)30-15-10-26(11-16-30)14-19-33-32-23-36(46-6)35(45-5)22-28(32)20-21-43(33)24-29-8-7-9-34(44-4)37(29)47-25-27-12-17-31(18-13-27)39(40,41)42/h7-13,15-18,20-23H,14,19,24-25H2,1-6H3/q+1
• InChIKey: PDVNMFRGTPIESY-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 40.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium?

The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium (CID 68917808) is 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium.

What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium?

The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium is COc1cc2cc[n+](Cc3cccc(OC)c3OCc3ccc(C(F)(F)F)cc3)c(CCc3ccc(C(C)(C)C)cc3)c2cc1OC.

What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium?

The InChIKey is PDVNMFRGTPIESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3NO4/c1-38(2,3)30-15-10-26(11-16-30)14-19-33-32-23-36(46-6)35(45-5)22-28(32)20-21-43(33)24-29-8-7-9-34(44-4)37(29)47-25-27-12-17-31(18-13-27)39(40,41)42/h7-13,15-18,20-23H,14,19,24-25H2,1-6H3/q+1.

What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium?

1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium has a molecular weight of 644.75 g/mol, XLogP of 8.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium is sourced from PubChem (CID 68917808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).