bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine)

C26H28N4O12S2 — CID 139079353

IUPACbis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine)
SMILESCc1ccc(N)[nH+]c1.Cc1ccc(N)[nH+]c1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/2C7H6O6S.2C6H8N2/c2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2*1-5-2-3-6(7)8-4-5/h2*1-3,8H,(H,9,10)(H,11,12,13);2*2-4H,1H3,(H2,7,8)
InChIKeyAYFCICSKFXAKFY-UHFFFAOYSA-N
MW652.66 g/mol
LogP0.77
Rot. Bonds4

About bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine)

bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine) (PubChem CID 139079353) has the molecular formula C26H28N4O12S2 and a molecular weight of 652.66 g/mol. Its IUPAC name is bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine).

Molecular Properties

Compound Namebis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine)
PubChem CID139079353
Molecular FormulaC26H28N4O12S2
Molecular Weight652.66 g/mol
Exact Mass652.11
IUPAC Namebis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine)
SMILESCc1ccc(N)[nH+]c1.Cc1ccc(N)[nH+]c1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/2C7H6O6S.2C6H8N2/c2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2*1-5-2-3-6(7)8-4-5/h2*1-3,8H,(H,9,10)(H,11,12,13);2*2-4H,1H3,(H2,7,8)
InChIKeyAYFCICSKFXAKFY-UHFFFAOYSA-N
XLogP0.77
TPSA309.78 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 50.77
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

Susalimod
CID 3086668
2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoic acid
CID 19423377
methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate
CID 19423407
2-Hydroxy-5-[2-[4-[(2-pyridinylamino)sulfonyl]phenyl]ethyl]benzoic acid
CID 19423412
2-Hydroxy-5-[[4-[(2-pyridinylamino)sulfonyl]phenyl]ethynyl]benzoic acid
CID 19423428
Pyridinium 5-sulfosalicylate
CID 129880763
4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid
CID 19423374
4-Fluoro-2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid
CID 53734819
Pyridylsulfamyl-phenylazo-salicylsaure
CID 129636671
2-Aminopyridinium 5-sulfosalicylate
CID 129880733
2-Hydroxypyridinium 5-sulfosalicylate monohydrate
CID 129880755
4-Aminopyridinium 3-carboxy-4-hydroxybenzenesulfonate sesquihydrate
CID 129881559

Frequently Asked Questions

What is the IUPAC name of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine)?
The IUPAC name of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine) (CID 139079353) is bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine).
What is the SMILES notation for bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine)?
The canonical SMILES for bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine) is Cc1ccc(N)[nH+]c1.Cc1ccc(N)[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(5-methylpyridin-1-ium-2-amine)?
The InChIKey is AYFCICSKFXAKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O6S.2C6H8N2/c2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2*1-5-2-3-6(7)8-4-5/h2*1-3,8H,(H,9,10)(H,11,12,13);2*2-4H,1H3,(H2,7,8).
What are the key properties of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine)?
bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine) has a molecular weight of 652.66 g/mol, XLogP of 0.77, 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(5-methylpyridin-1-ium-2-amine) is sourced from PubChem (CID 139079353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).