2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium

C19H20ClFNO2+ — CID 158599675

IUPAC2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(C)=[N+](c1c(F)cccc1Cl)C(C)C2
InChIInChI=1S/C19H20ClFNO2/c1-11-8-13-9-17(23-3)18(24-4)10-14(13)12(2)22(11)19-15(20)6-5-7-16(19)21/h5-7,9-11H,8H2,1-4H3/q+1
InChIKeyHVMBXJGUUVUYDI-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.59
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium

2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 158599675) has the molecular formula C19H20ClFNO2+ and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium
PubChem CID158599675
Molecular FormulaC19H20ClFNO2+
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(C)=[N+](c1c(F)cccc1Cl)C(C)C2
InChIInChI=1S/C19H20ClFNO2/c1-11-8-13-9-17(23-3)18(24-4)10-14(13)12(2)22(11)19-15(20)6-5-7-16(19)21/h5-7,9-11H,8H2,1-4H3/q+1
InChIKeyHVMBXJGUUVUYDI-UHFFFAOYSA-N
XLogP4.59
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-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 2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium (CID 158599675) is 2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)C(C)=[N+](c1c(F)cccc1Cl)C(C)C2.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is HVMBXJGUUVUYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFNO2/c1-11-8-13-9-17(23-3)18(24-4)10-14(13)12(2)22(11)19-15(20)6-5-7-16(19)21/h5-7,9-11H,8H2,1-4H3/q+1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium?
2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 348.83 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 158599675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).