2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid

C30H24NO10S3+ — CID 3731444

About 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid

2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid (PubChem CID 3731444) has the molecular formula C30H24NO10S3+ and a molecular weight of 654.72 g/mol. Its IUPAC name is 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid
• PubChem CID: 3731444
• Molecular Formula: C30H24NO10S3+
• Molecular Weight: 654.72 g/mol
• Exact Mass: 654.06
• IUPAC Name: 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid
• SMILES: COc1ccc(-c2cc(-c3ccc(S(=O)(=O)O)cc3)[n+](-c3ccccc3)c(-c3ccc(S(=O)(=O)O)cc3)c2)cc1S(=O)(=O)O
• InChI: InChI=1S/C30H23NO10S3/c1-41-29-16-11-22(19-30(29)44(38,39)40)23-17-27(20-7-12-25(13-8-20)42(32,33)34)31(24-5-3-2-4-6-24)28(18-23)21-9-14-26(15-10-21)43(35,36)37/h2-19H,1H3,(H2-,32,33,34,35,36,37,38,39,40)/p+1
• InChIKey: SRDAMDPRZAHNGX-UHFFFAOYSA-O
• XLogP: 4.71
• TPSA: 176.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.72
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid?

The IUPAC name of 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid (CID 3731444) is 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid.

What is the SMILES notation for 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid?

The canonical SMILES for 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid is COc1ccc(-c2cc(-c3ccc(S(=O)(=O)O)cc3)[n+](-c3ccccc3)c(-c3ccc(S(=O)(=O)O)cc3)c2)cc1S(=O)(=O)O.

What is the InChIKey of 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid?

The InChIKey is SRDAMDPRZAHNGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H23NO10S3/c1-41-29-16-11-22(19-30(29)44(38,39)40)23-17-27(20-7-12-25(13-8-20)42(32,33)34)31(24-5-3-2-4-6-24)28(18-23)21-9-14-26(15-10-21)43(35,36)37/h2-19H,1H3,(H2-,32,33,34,35,36,37,38,39,40)/p+1.

What are the key properties of 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid?

2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid has a molecular weight of 654.72 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid is sourced from PubChem (CID 3731444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).