4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide

C19H19ClINO2 — CID 10344010

IUPAC4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide
SMILESCOc1cc2c[n+](C)cc(Cc3ccc(Cl)cc3)c2cc1OC.[I-]
InChIInChI=1S/C19H19ClNO2.HI/c1-21-11-14(8-13-4-6-16(20)7-5-13)17-10-19(23-3)18(22-2)9-15(17)12-21;/h4-7,9-12H,8H2,1-3H3;1H/q+1;/p-1
InChIKeyNLOITAICDMLTFB-UHFFFAOYSA-M
MW455.72 g/mol
LogP0.93
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide

4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide (PubChem CID 10344010) has the molecular formula C19H19ClINO2 and a molecular weight of 455.72 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide
PubChem CID10344010
Molecular FormulaC19H19ClINO2
Molecular Weight455.72 g/mol
Exact Mass455.01
IUPAC Name4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide
SMILESCOc1cc2c[n+](C)cc(Cc3ccc(Cl)cc3)c2cc1OC.[I-]
InChIInChI=1S/C19H19ClNO2.HI/c1-21-11-14(8-13-4-6-16(20)7-5-13)17-10-19(23-3)18(22-2)9-15(17)12-21;/h4-7,9-12H,8H2,1-3H3;1H/q+1;/p-1
InChIKeyNLOITAICDMLTFB-UHFFFAOYSA-M
XLogP0.93
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.72
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-N-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]acetamide
CID 112994111
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9042461
2-(4-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 110779980
9,10-bis(4-chlorophenyl)-2,3,6,7-tetramethoxyanthracene
CID 56602037
4-[(4-chlorophenyl)methyl]-2-methoxyphenol
CID 174578571
4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate
CID 53426222
4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 67701865
3-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 31948362
1-[(4-chlorophenyl)methyl]-5,6-dimethoxyindole
CID 22256781
9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium
CID 70875920
2-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 2163779
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(4-chlorophenyl)methanamine
CID 43410760

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide (CID 10344010) is 4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide is COc1cc2c[n+](C)cc(Cc3ccc(Cl)cc3)c2cc1OC.[I-].
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide?
The InChIKey is NLOITAICDMLTFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19ClNO2.HI/c1-21-11-14(8-13-4-6-16(20)7-5-13)17-10-19(23-3)18(22-2)9-15(17)12-21;/h4-7,9-12H,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide?
4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide has a molecular weight of 455.72 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide is sourced from PubChem (CID 10344010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).