Bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate

C₂₄H₂₄N₂O₁₂S₂ — CID 139067042

About Bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate

Bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate (PubChem CID 139067042) has the molecular formula C₂₄H₂₄N₂O₁₂S₂ and a molecular weight of 596.59 g/mol. Its IUPAC name is bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate.

Molecular Properties

• Compound Name: Bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
• PubChem CID: 139067042
• Molecular Formula: C₂₄H₂₄N₂O₁₂S₂
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.08
• IUPAC Name: bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
• SMILES: O.O.O=C(O)c1ccccc1S(=O)(=O)[O-].O=C(O)c1ccccc1S(=O)(=O)[O-].c1cc(-c2cc[nH+]cc2)cc[nH+]1
• InChI: InChI=1S/C10H8N2.2C7H6O5S.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-7(9)5-3-1-2-4-6(5)13(10,11)12;;/h1-8H;2*1-4H,(H,8,9)(H,10,11,12);2*1H2
• InChIKey: KXGWEXPAHRCDIW-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 280.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?

The IUPAC name of Bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate (CID 139067042) is bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate.

What is the SMILES notation for Bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?

The canonical SMILES for Bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate is O.O.O=C(O)c1ccccc1S(=O)(=O)[O-].O=C(O)c1ccccc1S(=O)(=O)[O-].c1cc(-c2cc[nH+]cc2)cc[nH+]1.

What is the InChIKey of Bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?

The InChIKey is KXGWEXPAHRCDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C7H6O5S.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-7(9)5-3-1-2-4-6(5)13(10,11)12;;/h1-8H;2*1-4H,(H,8,9)(H,10,11,12);2*1H2.

What are the key properties of Bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?

Bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate has a molecular weight of 596.59 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate is sourced from PubChem (CID 139067042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139067042 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.