4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate

C22H16N2O6S2 — CID 177393565

IUPAC4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(S(=O)(=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C22H16N2O6S2/c25-31(26,27)21-5-1-19(2-6-21)23-13-9-17(10-14-23)18-11-15-24(16-12-18)20-3-7-22(8-4-20)32(28,29)30/h1-16H
InChIKeyAVYTZPFXEXDVRZ-UHFFFAOYSA-N
MW468.51 g/mol
LogP1.72
Rot. Bonds5

About 4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate

4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate (PubChem CID 177393565) has the molecular formula C22H16N2O6S2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate.

Molecular Properties

Compound Name4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate
PubChem CID177393565
Molecular FormulaC22H16N2O6S2
Molecular Weight468.51 g/mol
Exact Mass468.04
IUPAC Name4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(S(=O)(=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C22H16N2O6S2/c25-31(26,27)21-5-1-19(2-6-21)23-13-9-17(10-14-23)18-11-15-24(16-12-18)20-3-7-22(8-4-20)32(28,29)30/h1-16H
InChIKeyAVYTZPFXEXDVRZ-UHFFFAOYSA-N
XLogP1.72
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
CID 11700866
bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium
CID 6505042
1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate
CID 71406463
4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 155291514
1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
CID 58142543
benzenesulfonate;thorium(4+)
CID 158251260
lithium 4-sulfanylbenzenesulfonate
CID 175339798
benzenesulfonate;cadmium(2+)
CID 22604243
aluminum;benzene;benzenesulfonate
CID 174875104

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate?
The IUPAC name of 4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate (CID 177393565) is 4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate.
What is the SMILES notation for 4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate?
The canonical SMILES for 4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate is O=S(=O)([O-])c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(S(=O)(=O)[O-])cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate?
The InChIKey is AVYTZPFXEXDVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6S2/c25-31(26,27)21-5-1-19(2-6-21)23-13-9-17(10-14-23)18-11-15-24(16-12-18)20-3-7-22(8-4-20)32(28,29)30/h1-16H.
What are the key properties of 4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate?
4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate has a molecular weight of 468.51 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate is sourced from PubChem (CID 177393565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).