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

C24H24N2O12S2 — CID 139067042

IUPACbis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
SMILESO.O.O=C(O)c1ccccc1S(=O)(=O)[O-].O=C(O)c1ccccc1S(=O)(=O)[O-].c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=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
InChIKeyKXGWEXPAHRCDIW-UHFFFAOYSA-N
MW596.59 g/mol
LogP-0.09
Rot. Bonds5

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 Namebis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
PubChem CID139067042
Molecular FormulaC24H24N2O12S2
Molecular Weight596.59 g/mol
Exact Mass596.08
IUPAC Namebis(2-carboxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
SMILESO.O.O=C(O)c1ccccc1S(=O)(=O)[O-].O=C(O)c1ccccc1S(=O)(=O)[O-].c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=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
InChIKeyKXGWEXPAHRCDIW-UHFFFAOYSA-N
XLogP-0.09
TPSA280.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.59
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).