5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate

C31H25NO10S3 — CID 3839670

About 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate

5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate (PubChem CID 3839670) has the molecular formula C31H25NO10S3 and a molecular weight of 667.74 g/mol. Its IUPAC name is 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate.

Molecular Properties

• Compound Name: 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate
• PubChem CID: 3839670
• Molecular Formula: C31H25NO10S3
• Molecular Weight: 667.74 g/mol
• Exact Mass: 667.06
• IUPAC Name: 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate
• SMILES: COc1ccc(-c2cc(-c3ccc(S(=O)(=O)O)cc3)[n+](Cc3ccccc3)c(-c3ccc(S(=O)(=O)O)cc3)c2)cc1S(=O)(=O)[O-]
• InChI: InChI=1S/C31H25NO10S3/c1-42-30-16-11-24(19-31(30)45(39,40)41)25-17-28(22-7-12-26(13-8-22)43(33,34)35)32(20-21-5-3-2-4-6-21)29(18-25)23-9-14-27(15-10-23)44(36,37)38/h2-19H,20H2,1H3,(H2-,33,34,35,36,37,38,39,40,41)
• InChIKey: QRRSHCUPXQQHRA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 179.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.74
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate?

The IUPAC name of 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate (CID 3839670) is 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate.

What is the SMILES notation for 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate?

The canonical SMILES for 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate is COc1ccc(-c2cc(-c3ccc(S(=O)(=O)O)cc3)[n+](Cc3ccccc3)c(-c3ccc(S(=O)(=O)O)cc3)c2)cc1S(=O)(=O)[O-].

What is the InChIKey of 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate?

The InChIKey is QRRSHCUPXQQHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO10S3/c1-42-30-16-11-24(19-31(30)45(39,40)41)25-17-28(22-7-12-26(13-8-22)43(33,34)35)32(20-21-5-3-2-4-6-21)29(18-25)23-9-14-27(15-10-23)44(36,37)38/h2-19H,20H2,1H3,(H2-,33,34,35,36,37,38,39,40,41).

What are the key properties of 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate?

5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate has a molecular weight of 667.74 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate is sourced from PubChem (CID 3839670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).