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

C25H33N2O5+ — CID 86633837

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

4-[(1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl)methyl]-2-nitrophenol (PubChem CID 86633837) has the molecular formula C25H33N2O5+ and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[(1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl)methyl]-2-nitrophenol.

Molecular Properties

• Compound Name: 4-[(1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl)methyl]-2-nitrophenol
• PubChem CID: 86633837
• Molecular Formula: C25H33N2O5+
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.24
• IUPAC Name: 4-[(1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl)methyl]-2-nitrophenol
• SMILES: CCCCCCCC1=[N+](Cc2ccc(O)c([N+](=O)[O-])c2)CCc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C25H32N2O5/c1-4-5-6-7-8-9-21-20-16-25(32-3)24(31-2)15-19(20)12-13-26(21)17-18-10-11-23(28)22(14-18)27(29)30/h10-11,14-16H,4-9,12-13,17H2,1-3H3/p+1
• InChIKey: KSAOQBYAGMNGKA-UHFFFAOYSA-O
• XLogP: 5.24
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl)methyl]-2-nitrophenol (CID 86633837) is 4-[(1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl)methyl]-2-nitrophenol.

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

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

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

The InChIKey is KSAOQBYAGMNGKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32N2O5/c1-4-5-6-7-8-9-21-20-16-25(32-3)24(31-2)15-19(20)12-13-26(21)17-18-10-11-23(28)22(14-18)27(29)30/h10-11,14-16H,4-9,12-13,17H2,1-3H3/p+1.

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

4-[(1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl)methyl]-2-nitrophenol has a molecular weight of 441.55 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl)methyl]-2-nitrophenol is sourced from PubChem (CID 86633837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).