2-(2,6-difluorophenyl)-6,7-dimethoxy-3-methyl-1-pentyl-3,4-dihydroisoquinolin-2-ium chloride

C23H28ClF2NO2 — CID 172763636

About 2-(2,6-difluorophenyl)-6,7-dimethoxy-3-methyl-1-pentyl-3,4-dihydroisoquinolin-2-ium chloride

2-(2,6-difluorophenyl)-6,7-dimethoxy-3-methyl-1-pentyl-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 172763636) has the molecular formula C23H28ClF2NO2 and a molecular weight of 423.93 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6,7-dimethoxy-3-methyl-1-pentyl-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6,7-dimethoxy-3-methyl-1-pentyl-3,4-dihydroisoquinolin-2-ium chloride
• PubChem CID: 172763636
• Molecular Formula: C23H28ClF2NO2
• Molecular Weight: 423.93 g/mol
• Exact Mass: 423.18
• IUPAC Name: 2-(2,6-difluorophenyl)-6,7-dimethoxy-3-methyl-1-pentyl-3,4-dihydroisoquinolin-2-ium chloride
• SMILES: CCCCCC1=[N+](c2c(F)cccc2F)C(C)Cc2cc(OC)c(OC)cc21.[Cl-]
• InChI: InChI=1S/C23H28F2NO2.ClH/c1-5-6-7-11-20-17-14-22(28-4)21(27-3)13-16(17)12-15(2)26(20)23-18(24)9-8-10-19(23)25;/h8-10,13-15H,5-7,11-12H2,1-4H3;1H/q+1;/p-1
• InChIKey: MAGHGKYKVFVBMB-UHFFFAOYSA-M
• XLogP: 2.64
• TPSA: 21.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.93
LogP ≤ 5	2.64
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-(2,6-difluorophenyl)-6,7-dimethoxy-3-methyl-1-pentyl-3,4-dihydroisoquinolin-2-ium chloride?

The IUPAC name of 2-(2,6-difluorophenyl)-6,7-dimethoxy-3-methyl-1-pentyl-3,4-dihydroisoquinolin-2-ium chloride (CID 172763636) is 2-(2,6-difluorophenyl)-6,7-dimethoxy-3-methyl-1-pentyl-3,4-dihydroisoquinolin-2-ium chloride.

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

The canonical SMILES for 2-(2,6-difluorophenyl)-6,7-dimethoxy-3-methyl-1-pentyl-3,4-dihydroisoquinolin-2-ium chloride is CCCCCC1=[N+](c2c(F)cccc2F)C(C)Cc2cc(OC)c(OC)cc21.[Cl-].

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

The InChIKey is MAGHGKYKVFVBMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28F2NO2.ClH/c1-5-6-7-11-20-17-14-22(28-4)21(27-3)13-16(17)12-15(2)26(20)23-18(24)9-8-10-19(23)25;/h8-10,13-15H,5-7,11-12H2,1-4H3;1H/q+1;/p-1.

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

2-(2,6-difluorophenyl)-6,7-dimethoxy-3-methyl-1-pentyl-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 423.93 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-6,7-dimethoxy-3-methyl-1-pentyl-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 172763636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).