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

C31H35F3NO2+ — CID 87620561

IUPAC1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(CCc1ccc(C(C)(C)C)cc1)=[N+](Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C31H35F3NO2/c1-30(2,3)24-11-6-21(7-12-24)10-15-27-26-19-29(37-5)28(36-4)18-23(26)16-17-35(27)20-22-8-13-25(14-9-22)31(32,33)34/h6-9,11-14,18-19H,10,15-17,20H2,1-5H3/q+1
InChIKeyJTERYQXBFJGWAS-UHFFFAOYSA-N
MW510.62 g/mol
LogP7.21
Rot. Bonds7

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

1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 87620561) has the molecular formula C31H35F3NO2+ and a molecular weight of 510.62 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium
PubChem CID87620561
Molecular FormulaC31H35F3NO2+
Molecular Weight510.62 g/mol
Exact Mass510.26
IUPAC Name1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(CCc1ccc(C(C)(C)C)cc1)=[N+](Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C31H35F3NO2/c1-30(2,3)24-11-6-21(7-12-24)10-15-27-26-19-29(37-5)28(36-4)18-23(26)16-17-35(27)20-22-8-13-25(14-9-22)31(32,33)34/h6-9,11-14,18-19H,10,15-17,20H2,1-5H3/q+1
InChIKeyJTERYQXBFJGWAS-UHFFFAOYSA-N
XLogP7.21
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium (CID 87620561) is 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)C(CCc1ccc(C(C)(C)C)cc1)=[N+](Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is JTERYQXBFJGWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3NO2/c1-30(2,3)24-11-6-21(7-12-24)10-15-27-26-19-29(37-5)28(36-4)18-23(26)16-17-35(27)20-22-8-13-25(14-9-22)31(32,33)34/h6-9,11-14,18-19H,10,15-17,20H2,1-5H3/q+1.
What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium?
1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 510.62 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87620561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).