6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium

C24H31F3NO2+ — CID 87730815

IUPAC6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium
SMILESCCCCC[N+]1(Cc2ccc(C(F)(F)F)cc2)CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C24H31F3NO2/c1-4-5-6-12-28(16-18-7-9-21(10-8-18)24(25,26)27)13-11-19-14-22(29-2)23(30-3)15-20(19)17-28/h7-10,14-15H,4-6,11-13,16-17H2,1-3H3/q+1
InChIKeyUIWBZVKQURGEHC-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.99
Rot. Bonds8

About 6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium

6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium (PubChem CID 87730815) has the molecular formula C24H31F3NO2+ and a molecular weight of 422.51 g/mol. Its IUPAC name is 6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium.

Molecular Properties

Compound Name6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium
PubChem CID87730815
Molecular FormulaC24H31F3NO2+
Molecular Weight422.51 g/mol
Exact Mass422.23
IUPAC Name6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium
SMILESCCCCC[N+]1(Cc2ccc(C(F)(F)F)cc2)CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C24H31F3NO2/c1-4-5-6-12-28(16-18-7-9-21(10-8-18)24(25,26)27)13-11-19-14-22(29-2)23(30-3)15-20(19)17-28/h7-10,14-15H,4-6,11-13,16-17H2,1-3H3/q+1
InChIKeyUIWBZVKQURGEHC-UHFFFAOYSA-N
XLogP5.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium?
The IUPAC name of 6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium (CID 87730815) is 6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium.
What is the SMILES notation for 6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium?
The canonical SMILES for 6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium is CCCCC[N+]1(Cc2ccc(C(F)(F)F)cc2)CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium?
The InChIKey is UIWBZVKQURGEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3NO2/c1-4-5-6-12-28(16-18-7-9-21(10-8-18)24(25,26)27)13-11-19-14-22(29-2)23(30-3)15-20(19)17-28/h7-10,14-15H,4-6,11-13,16-17H2,1-3H3/q+1.
What are the key properties of 6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium?
6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium has a molecular weight of 422.51 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium is sourced from PubChem (CID 87730815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).