2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone

C28H26BrN2O7+ — CID 17255920

About 2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone

2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone (PubChem CID 17255920) has the molecular formula C28H26BrN2O7+ and a molecular weight of 582.43 g/mol. Its IUPAC name is 2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone
• PubChem CID: 17255920
• Molecular Formula: C28H26BrN2O7+
• Molecular Weight: 582.43 g/mol
• Exact Mass: 581.09
• IUPAC Name: 2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone
• SMILES: COc1cc(Br)c(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
• InChI: InChI=1S/C28H26BrN2O7/c1-35-25-12-18-9-10-30(16-24(32)17-5-7-20(8-6-17)31(33)34)23(21(18)14-27(25)37-3)11-19-13-26(36-2)28(38-4)15-22(19)29/h5-10,12-15H,11,16H2,1-4H3/q+1
• InChIKey: LMIWJSDADIEWTQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 101.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.43
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone?

The IUPAC name of 2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone (CID 17255920) is 2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone.

What is the SMILES notation for 2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone?

The canonical SMILES for 2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone is COc1cc(Br)c(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.

What is the InChIKey of 2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone?

The InChIKey is LMIWJSDADIEWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN2O7/c1-35-25-12-18-9-10-30(16-24(32)17-5-7-20(8-6-17)31(33)34)23(21(18)14-27(25)37-3)11-19-13-26(36-2)28(38-4)15-22(19)29/h5-10,12-15H,11,16H2,1-4H3/q+1.

What are the key properties of 2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone?

2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone has a molecular weight of 582.43 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 17255920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).