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

C25H32F2NO2+ — CID 87622147

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

2-[(3,4-difluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium (PubChem CID 87622147) has the molecular formula C25H32F2NO2+ and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

• Compound Name: 2-[(3,4-difluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
• PubChem CID: 87622147
• Molecular Formula: C25H32F2NO2+
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.24
• IUPAC Name: 2-[(3,4-difluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
• SMILES: CCCCCCCC1=[N+](Cc2ccc(F)c(F)c2)CCc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C25H32F2NO2/c1-4-5-6-7-8-9-23-20-16-25(30-3)24(29-2)15-19(20)12-13-28(23)17-18-10-11-21(26)22(27)14-18/h10-11,14-16H,4-9,12-13,17H2,1-3H3/q+1
• InChIKey: JTOGVGVQNBJWAG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 21.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	5.90
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-[(3,4-difluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?

The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium (CID 87622147) is 2-[(3,4-difluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium.

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

The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium is CCCCCCCC1=[N+](Cc2ccc(F)c(F)c2)CCc2cc(OC)c(OC)cc21.

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

The InChIKey is JTOGVGVQNBJWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2NO2/c1-4-5-6-7-8-9-23-20-16-25(30-3)24(29-2)15-19(20)12-13-28(23)17-18-10-11-21(26)22(27)14-18/h10-11,14-16H,4-9,12-13,17H2,1-3H3/q+1.

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

2-[(3,4-difluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium has a molecular weight of 416.53 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-difluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87622147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).