2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride

C₂₁H₂₄Cl₂FNO₂ — CID 157088109

About 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride

2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 157088109) has the molecular formula C₂₁H₂₄Cl₂FNO₂ and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

• Compound Name: 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride
• PubChem CID: 157088109
• Molecular Formula: C₂₁H₂₄Cl₂FNO₂
• Molecular Weight: 412.33 g/mol
• Exact Mass: 411.12
• IUPAC Name: 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride
• SMILES: CCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21.[Cl-]
• InChI: InChI=1S/C21H24ClFNO2.ClH/c1-4-6-19-15-12-21(26-3)20(25-2)11-14(15)9-10-24(19)13-16-17(22)7-5-8-18(16)23;/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3;1H/q+1;/p-1
• InChIKey: AEIFUXZVIPGGAT-UHFFFAOYSA-M
• XLogP: 1.86
• TPSA: 21.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.33
LogP ≤ 5	1.86
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 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride?

The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride (CID 157088109) is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride.

What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride?

The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride is CCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21.[Cl-].

What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride?

The InChIKey is AEIFUXZVIPGGAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24ClFNO2.ClH/c1-4-6-19-15-12-21(26-3)20(25-2)11-14(15)9-10-24(19)13-16-17(22)7-5-8-18(16)23;/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride?

2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 412.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 157088109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157088109 — identifiers, structure, computed properties (public domain)

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