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

C39H41ClF3NO4 — CID 68917807

IUPAC1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride
SMILESCOc1cc2cc[n+](Cc3cccc(OC)c3OCc3ccc(C(F)(F)F)cc3)c(CCc3ccc(C(C)(C)C)cc3)c2cc1OC.[Cl-]
InChIInChI=1S/C39H41F3NO4.ClH/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;1H/q+1;/p-1
InChIKeyLTBVZAMIBZSCTB-UHFFFAOYSA-M
MW680.21 g/mol
LogP5.89
Rot. Bonds11

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

1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride (PubChem CID 68917807) has the molecular formula C39H41ClF3NO4 and a molecular weight of 680.21 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 chloride.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride
PubChem CID68917807
Molecular FormulaC39H41ClF3NO4
Molecular Weight680.21 g/mol
Exact Mass679.27
IUPAC Name1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride
SMILESCOc1cc2cc[n+](Cc3cccc(OC)c3OCc3ccc(C(F)(F)F)cc3)c(CCc3ccc(C(C)(C)C)cc3)c2cc1OC.[Cl-]
InChIInChI=1S/C39H41F3NO4.ClH/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;1H/q+1;/p-1
InChIKeyLTBVZAMIBZSCTB-UHFFFAOYSA-M
XLogP5.89
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.21
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 chloride?
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 chloride (CID 68917807) is 1-[2-(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-[2-(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-[2-(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(CCc3ccc(C(C)(C)C)cc3)c2cc1OC.[Cl-].
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 chloride?
The InChIKey is LTBVZAMIBZSCTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H41F3NO4.ClH/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;1H/q+1;/p-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 chloride?
1-[2-(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 5.89, 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 chloride is sourced from PubChem (CID 68917807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).