6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride

C19H20ClNO2 — CID 25164825

IUPAC6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride
SMILESCOc1cc2cc(-c3ccc(C)cc3)[nH+]c(C)c2cc1OC.[Cl-]
InChIInChI=1S/C19H19NO2.ClH/c1-12-5-7-14(8-6-12)17-9-15-10-18(21-3)19(22-4)11-16(15)13(2)20-17;/h5-11H,1-4H3;1H
InChIKeyUAUUSOCQZLQPHT-UHFFFAOYSA-N
MW329.83 g/mol
LogP0.96
Rot. Bonds3

About 6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride

6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride (PubChem CID 25164825) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride.

Molecular Properties

Compound Name6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride
PubChem CID25164825
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride
SMILESCOc1cc2cc(-c3ccc(C)cc3)[nH+]c(C)c2cc1OC.[Cl-]
InChIInChI=1S/C19H19NO2.ClH/c1-12-5-7-14(8-6-12)17-9-15-10-18(21-3)19(22-4)11-16(15)13(2)20-17;/h5-11H,1-4H3;1H
InChIKeyUAUUSOCQZLQPHT-UHFFFAOYSA-N
XLogP0.96
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride 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-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride?
The IUPAC name of 6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride (CID 25164825) is 6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride.
What is the SMILES notation for 6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride?
The canonical SMILES for 6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride is COc1cc2cc(-c3ccc(C)cc3)[nH+]c(C)c2cc1OC.[Cl-].
What is the InChIKey of 6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride?
The InChIKey is UAUUSOCQZLQPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2.ClH/c1-12-5-7-14(8-6-12)17-9-15-10-18(21-3)19(22-4)11-16(15)13(2)20-17;/h5-11H,1-4H3;1H.
What are the key properties of 6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride?
6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride has a molecular weight of 329.83 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride is sourced from PubChem (CID 25164825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).