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

C24H24N4O12S2 — CID 139060250

IUPACbis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine)
SMILESNc1ccc[nH+]c1.Nc1ccc[nH+]c1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/2C7H6O6S.2C5H6N2/c2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2*6-5-2-1-3-7-4-5/h2*1-3,8H,(H,9,10)(H,11,12,13);2*1-4H,6H2
InChIKeyZLVMBWFLDBUXSB-UHFFFAOYSA-N
MW624.61 g/mol
LogP0.15
Rot. Bonds4

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

bis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine) (PubChem CID 139060250) has the molecular formula C24H24N4O12S2 and a molecular weight of 624.61 g/mol. Its IUPAC name is bis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine).

Molecular Properties

Compound Namebis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine)
PubChem CID139060250
Molecular FormulaC24H24N4O12S2
Molecular Weight624.61 g/mol
Exact Mass624.08
IUPAC Namebis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine)
SMILESNc1ccc[nH+]c1.Nc1ccc[nH+]c1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/2C7H6O6S.2C5H6N2/c2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2*6-5-2-1-3-7-4-5/h2*1-3,8H,(H,9,10)(H,11,12,13);2*1-4H,6H2
InChIKeyZLVMBWFLDBUXSB-UHFFFAOYSA-N
XLogP0.15
TPSA309.78 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.61
LogP ≤ 50.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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
2-Hydroxy-5-[[4-(pyridin-3-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CID 135922442
5-[[6-(2-Carboxyethylcarbamoyl)-3-pyridinyl]sulfamoyl]-2-hydroxybenzoic acid
CID 168285634
2-Methoxy-5-(pyridin-3-ylsulfamoyl)benzoic acid
CID 711314
Pyridinium 5-sulfosalicylate
CID 129880763
2-Hydroxy-5-(pyridin-4-ylsulfamoyl)benzoic acid
CID 4847495
2-Hydroxypyridinium 5-sulfosalicylate monohydrate
CID 129880755
4-Aminopyridinium 3-carboxy-4-hydroxybenzenesulfonate sesquihydrate
CID 129881559
8-Hydroxyquinolinium 5-sulfosalicylate monohydrate
CID 139059299
3-Aminopyrimidinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
CID 139060249
4,4'-Bipyridinium sulfosalicyclate monohydrate
CID 139066238

Frequently Asked Questions

What is the IUPAC name of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine)?
The IUPAC name of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine) (CID 139060250) is bis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine).
What is the SMILES notation for bis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine)?
The canonical SMILES for bis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine) is Nc1ccc[nH+]c1.Nc1ccc[nH+]c1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.
What is the InChIKey of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine)?
The InChIKey is ZLVMBWFLDBUXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O6S.2C5H6N2/c2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2*6-5-2-1-3-7-4-5/h2*1-3,8H,(H,9,10)(H,11,12,13);2*1-4H,6H2.
What are the key properties of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine)?
bis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine) has a molecular weight of 624.61 g/mol, XLogP of 0.15, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-carboxy-4-hydroxybenzenesulfonate);bis(pyridin-1-ium-3-amine) is sourced from PubChem (CID 139060250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).