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

C39H41ClF3NO4 — CID 68917812

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

1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride (PubChem CID 68917812) has the molecular formula C39H41ClF3NO4 and a molecular weight of 680.21 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride.

Molecular Properties

• Compound Name: 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride
• PubChem CID: 68917812
• Molecular Formula: C39H41ClF3NO4
• Molecular Weight: 680.21 g/mol
• Exact Mass: 679.27
• IUPAC Name: 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride
• SMILES: COc1cc2cc[n+](Cc3cccc(OC)c3OCc3ccc(C(F)(F)F)cc3)c(C(C)c3ccc(C(C)(C)C)cc3)c2cc1OC.[Cl-]
• InChI: InChI=1S/C39H41F3NO4.ClH/c1-25(27-13-17-30(18-14-27)38(2,3)4)36-32-22-35(46-7)34(45-6)21-28(32)19-20-43(36)23-29-9-8-10-33(44-5)37(29)47-24-26-11-15-31(16-12-26)39(40,41)42;/h8-22,25H,23-24H2,1-7H3;1H/q+1;/p-1
• InChIKey: XZNLLLWKUFXXQK-UHFFFAOYSA-M
• XLogP: 6.25
• TPSA: 40.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.21
LogP ≤ 5	6.25
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-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride?

The IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride (CID 68917812) is 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride.

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

The canonical SMILES for 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride is COc1cc2cc[n+](Cc3cccc(OC)c3OCc3ccc(C(F)(F)F)cc3)c(C(C)c3ccc(C(C)(C)C)cc3)c2cc1OC.[Cl-].

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

The InChIKey is XZNLLLWKUFXXQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H41F3NO4.ClH/c1-25(27-13-17-30(18-14-27)38(2,3)4)36-32-22-35(46-7)34(45-6)21-28(32)19-20-43(36)23-29-9-8-10-33(44-5)37(29)47-24-26-11-15-31(16-12-26)39(40,41)42;/h8-22,25H,23-24H2,1-7H3;1H/q+1;/p-1.

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

1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride has a molecular weight of 680.21 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride is sourced from PubChem (CID 68917812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).