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

C28H31ClNO2+ — CID 172794028

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

1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 172794028) has the molecular formula C28H31ClNO2+ and a molecular weight of 449.01 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium
• PubChem CID: 172794028
• Molecular Formula: C28H31ClNO2+
• Molecular Weight: 449.01 g/mol
• Exact Mass: 448.20
• IUPAC Name: 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium
• SMILES: COc1cc2c(cc1OC)C(c1ccc(C(C)(C)C)cc1)=[N+](c1ccccc1Cl)C(C)C2
• InChI: InChI=1S/C28H31ClNO2/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/q+1
• InChIKey: POIAMDKPFJNJGW-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 21.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.01
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

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?

The IUPAC name of 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium (CID 172794028) is 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium.

What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium?

The canonical SMILES for 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)C(c1ccc(C(C)(C)C)cc1)=[N+](c1ccccc1Cl)C(C)C2.

What is the InChIKey of 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium?

The InChIKey is POIAMDKPFJNJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClNO2/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/q+1.

What are the key properties of 1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium?

1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 449.01 g/mol, XLogP of 6.78, 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 is sourced from PubChem (CID 172794028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).