bis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate

C24H24N2O14S2 — CID 139066238

IUPACbis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
SMILESO.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C7H6O6S.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;/h1-8H;2*1-3,8H,(H,9,10)(H,11,12,13);2*1H2
InChIKeyMWFYLKWBZOWMGL-UHFFFAOYSA-N
MW628.59 g/mol
LogP-0.68
Rot. Bonds5

About bis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate

bis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate (PubChem CID 139066238) has the molecular formula C24H24N2O14S2 and a molecular weight of 628.59 g/mol. Its IUPAC name is bis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate.

Molecular Properties

Compound Namebis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
PubChem CID139066238
Molecular FormulaC24H24N2O14S2
Molecular Weight628.59 g/mol
Exact Mass628.07
IUPAC Namebis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
SMILESO.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C7H6O6S.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;/h1-8H;2*1-3,8H,(H,9,10)(H,11,12,13);2*1H2
InChIKeyMWFYLKWBZOWMGL-UHFFFAOYSA-N
XLogP-0.68
TPSA320.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.59
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-5-sulfobenzoic acid--2-(1H-indol-3-yl)-N-methylethan-1-amine (1/1)
CID 52630
Indole, 3-(2-(dimethylamino)ethyl)-, sulfosalicylate
CID 58944
Pyridinium 5-sulfosalicylate
CID 129880763
2-Hydroxy-5-(pyridin-4-ylsulfamoyl)benzoic acid
CID 4847495
2-Aminopyridinium 5-sulfosalicylate
CID 129880733
2-Hydroxypyridinium 5-sulfosalicylate monohydrate
CID 129880755
4-Aminopyridinium 3-carboxy-4-hydroxybenzenesulfonate sesquihydrate
CID 129881559
8-Hydroxyquinolinium 5-sulfosalicylate monohydrate
CID 139059299
4-[2-(4-Pyridyl)ethenyl]pyridinium 2-carboxybenzenesulfonate
CID 139060201
3-Aminopyrimidinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
CID 139060249
3-Aminopyrimidinium 3-carboxy-4-hydroxybenzenesulfonate
CID 139060250
4,4'-Bipyridinium bis(2-caboxybenzenesulfonate) dihydrate
CID 139067042

Frequently Asked Questions

What is the IUPAC name of bis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?
The IUPAC name of bis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate (CID 139066238) is bis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate.
What is the SMILES notation for bis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?
The canonical SMILES for bis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate is O.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1cc(-c2cc[nH+]cc2)cc[nH+]1.
What is the InChIKey of bis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?
The InChIKey is MWFYLKWBZOWMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C7H6O6S.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;/h1-8H;2*1-3,8H,(H,9,10)(H,11,12,13);2*1H2.
What are the key properties of bis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?
bis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate has a molecular weight of 628.59 g/mol, XLogP of -0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-carboxy-4-hydroxybenzenesulfonate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate is sourced from PubChem (CID 139066238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).