[1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate

C33H27N6O4S+ — CID 87185129

About [1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate

[1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate (PubChem CID 87185129) has the molecular formula C33H27N6O4S+ and a molecular weight of 603.68 g/mol. Its IUPAC name is [1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate
• PubChem CID: 87185129
• Molecular Formula: C33H27N6O4S+
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.18
• IUPAC Name: [1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)O[N+]2(c3ccc(-n4ccnc4)cc3C)C(=O)N(C)c3cnc4ccc(-c5cccnc5)cc4c32)cc1
• InChI: InChI=1S/C33H27N6O4S/c1-22-6-10-27(11-7-22)44(41,42)43-39(31-13-9-26(17-23(31)2)38-16-15-35-21-38)32-28-18-24(25-5-4-14-34-19-25)8-12-29(28)36-20-30(32)37(3)33(39)40/h4-21H,1-3H3/q+1
• InChIKey: NNLIRYQHZZXXFB-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 107.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate?

The IUPAC name of [1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate (CID 87185129) is [1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[N+]2(c3ccc(-n4ccnc4)cc3C)C(=O)N(C)c3cnc4ccc(-c5cccnc5)cc4c32)cc1.

What is the InChIKey of [1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate?

The InChIKey is NNLIRYQHZZXXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N6O4S/c1-22-6-10-27(11-7-22)44(41,42)43-39(31-13-9-26(17-23(31)2)38-16-15-35-21-38)32-28-18-24(25-5-4-14-34-19-25)8-12-29(28)36-20-30(32)37(3)33(39)40/h4-21H,1-3H3/q+1.

What are the key properties of [1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate?

[1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate has a molecular weight of 603.68 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-imidazol-1-yl-2-methylphenyl)-3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-ium-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87185129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).