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

C25H33ClN2O4 — CID 87620522

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

1-heptyl-6,7-dimethoxy-2-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 87620522) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is 1-heptyl-6,7-dimethoxy-2-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

• Compound Name: 1-heptyl-6,7-dimethoxy-2-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium chloride
• PubChem CID: 87620522
• Molecular Formula: C25H33ClN2O4
• Molecular Weight: 461.00 g/mol
• Exact Mass: 460.21
• IUPAC Name: 1-heptyl-6,7-dimethoxy-2-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium chloride
• SMILES: CCCCCCCC1=[N+](Cc2ccccc2[N+](=O)[O-])CCc2cc(OC)c(OC)cc21.[Cl-]
• InChI: InChI=1S/C25H33N2O4.ClH/c1-4-5-6-7-8-13-23-21-17-25(31-3)24(30-2)16-19(21)14-15-26(23)18-20-11-9-10-12-22(20)27(28)29;/h9-12,16-17H,4-8,13-15,18H2,1-3H3;1H/q+1;/p-1
• InChIKey: RUTUTNONTPCAIT-UHFFFAOYSA-M
• XLogP: 2.53
• TPSA: 64.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.00
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 1-heptyl-6,7-dimethoxy-2-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium chloride (CID 87620522) is 1-heptyl-6,7-dimethoxy-2-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium chloride.

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

The canonical SMILES for 1-heptyl-6,7-dimethoxy-2-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium chloride is CCCCCCCC1=[N+](Cc2ccccc2[N+](=O)[O-])CCc2cc(OC)c(OC)cc21.[Cl-].

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

The InChIKey is RUTUTNONTPCAIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H33N2O4.ClH/c1-4-5-6-7-8-13-23-21-17-25(31-3)24(30-2)16-19(21)14-15-26(23)18-20-11-9-10-12-22(20)27(28)29;/h9-12,16-17H,4-8,13-15,18H2,1-3H3;1H/q+1;/p-1.

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

1-heptyl-6,7-dimethoxy-2-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 461.00 g/mol, XLogP of 2.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-heptyl-6,7-dimethoxy-2-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 87620522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).