2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium

C25H33ClNO2+ — CID 87621434

About 2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium

2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium (PubChem CID 87621434) has the molecular formula C25H33ClNO2+ and a molecular weight of 415.00 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
• PubChem CID: 87621434
• Molecular Formula: C25H33ClNO2+
• Molecular Weight: 415.00 g/mol
• Exact Mass: 414.22
• IUPAC Name: 2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
• SMILES: CCCCCCCC1=[N+](Cc2ccccc2Cl)CCc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C25H33ClNO2/c1-4-5-6-7-8-13-23-21-17-25(29-3)24(28-2)16-19(21)14-15-27(23)18-20-11-9-10-12-22(20)26/h9-12,16-17H,4-8,13-15,18H2,1-3H3/q+1
• InChIKey: ONQUIAJZDFVMOZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 21.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.00
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?

The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium (CID 87621434) is 2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium.

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

The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium is CCCCCCCC1=[N+](Cc2ccccc2Cl)CCc2cc(OC)c(OC)cc21.

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

The InChIKey is ONQUIAJZDFVMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClNO2/c1-4-5-6-7-8-13-23-21-17-25(29-3)24(28-2)16-19(21)14-15-27(23)18-20-11-9-10-12-22(20)26/h9-12,16-17H,4-8,13-15,18H2,1-3H3/q+1.

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

2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium has a molecular weight of 415.00 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87621434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).