5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate

C31H29NO6S — CID 3768990

About 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate

5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate (PubChem CID 3768990) has the molecular formula C31H29NO6S and a molecular weight of 543.64 g/mol. Its IUPAC name is 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate.

Molecular Properties

• Compound Name: 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate
• PubChem CID: 3768990
• Molecular Formula: C31H29NO6S
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.17
• IUPAC Name: 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate
• SMILES: CCCC[n+]1c(-c2ccc(C(=O)O)cc2)cc(-c2ccc(OC)c(S(=O)(=O)[O-])c2)c2c1-c1ccccc1CC2
• InChI: InChI=1S/C31H29NO6S/c1-3-4-17-32-27(21-9-11-22(12-10-21)31(33)34)19-26(23-14-16-28(38-2)29(18-23)39(35,36)37)25-15-13-20-7-5-6-8-24(20)30(25)32/h5-12,14,16,18-19H,3-4,13,15,17H2,1-2H3,(H-,33,34,35,36,37)
• InChIKey: IEYRWOIVXQOJNY-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 107.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate?

The IUPAC name of 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate (CID 3768990) is 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate.

What is the SMILES notation for 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate?

The canonical SMILES for 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate is CCCC[n+]1c(-c2ccc(C(=O)O)cc2)cc(-c2ccc(OC)c(S(=O)(=O)[O-])c2)c2c1-c1ccccc1CC2.

What is the InChIKey of 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate?

The InChIKey is IEYRWOIVXQOJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO6S/c1-3-4-17-32-27(21-9-11-22(12-10-21)31(33)34)19-26(23-14-16-28(38-2)29(18-23)39(35,36)37)25-15-13-20-7-5-6-8-24(20)30(25)32/h5-12,14,16,18-19H,3-4,13,15,17H2,1-2H3,(H-,33,34,35,36,37).

What are the key properties of 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate?

5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate has a molecular weight of 543.64 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate is sourced from PubChem (CID 3768990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).