1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride

C28H31Cl2NO2 — CID 172794027

IUPAC1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1cc2c(cc1OC)C(c1ccc(C(C)(C)C)cc1)=[N+](c1ccccc1Cl)C(C)C2.[Cl-]
InChIInChI=1S/C28H31ClNO2.ClH/c1-18-15-20-16-25(31-5)26(32-6)17-22(20)27(30(18)24-10-8-7-9-23(24)29)19-11-13-21(14-12-19)28(2,3)4;/h7-14,16-18H,15H2,1-6H3;1H/q+1;/p-1
InChIKeyPYMBYPCCCFYSPI-UHFFFAOYSA-M
MW484.47 g/mol
LogP3.78
Rot. Bonds4

About 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride

1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 172794027) has the molecular formula C28H31Cl2NO2 and a molecular weight of 484.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride
PubChem CID172794027
Molecular FormulaC28H31Cl2NO2
Molecular Weight484.47 g/mol
Exact Mass483.17
IUPAC Name1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1cc2c(cc1OC)C(c1ccc(C(C)(C)C)cc1)=[N+](c1ccccc1Cl)C(C)C2.[Cl-]
InChIInChI=1S/C28H31ClNO2.ClH/c1-18-15-20-16-25(31-5)26(32-6)17-22(20)27(30(18)24-10-8-7-9-23(24)29)19-11-13-21(14-12-19)28(2,3)4;/h7-14,16-18H,15H2,1-6H3;1H/q+1;/p-1
InChIKeyPYMBYPCCCFYSPI-UHFFFAOYSA-M
XLogP3.78
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-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

Related Compounds

1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium
CID 172794028
1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium
CID 161386698
2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride
CID 157480549
2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride
CID 172723843
2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium
CID 158599675
2,3-dimethoxy-9,10-dihydrophenanthren-9-amine
CID 70537938
6,7,14,15-tetramethoxytetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene
CID 172869288
2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride
CID 87620641
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 141159407
4-[(3,4-dimethoxyphenyl)-diphenylmethyl]-1,2-dimethoxybenzene
CID 118041037
1-(4-chloro-3-methoxyphenyl)-1-phenylethanol
CID 79711700

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride (CID 172794027) is 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride is COc1cc2c(cc1OC)C(c1ccc(C(C)(C)C)cc1)=[N+](c1ccccc1Cl)C(C)C2.[Cl-].
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride?
The InChIKey is PYMBYPCCCFYSPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31ClNO2.ClH/c1-18-15-20-16-25(31-5)26(32-6)17-22(20)27(30(18)24-10-8-7-9-23(24)29)19-11-13-21(14-12-19)28(2,3)4;/h7-14,16-18H,15H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride?
1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 484.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 172794027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).