3-carbamoyl-1-(3-sulfonatopropyl)pyridin-1-ium

• ChemBase ID: 133106
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: c1c[n+](cc(c1)C(=O)N)CCCS(=O)(=O)[O-]
• Canonical SMILES: NC(=O)c1ccc[n+](c1)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C9H12N2O4S/c10-9(12)8-3-1-4-11(7-8)5-2-6-16(13,14)15/h1,3-4,7H,2,5-6H2,(H2-,10,12,13,14,15)
• InChIKey: XIBSUARVKSGYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-1-(3-sulfonatopropyl)pyridin-1-ium
• IUPAC Traditional name: 3-carbamoyl-1-(3-sulfonatopropyl)pyridin-1-ium
• Synonyms: Nicotinamide N1-propylsulfonate inner salt

Database IDs

• CAS Number: 51652-08-5
• EC Number: 257-336-8
• PubChem SID: 162227383
• PubChem CID: 103925

CALCULATED PROPERTIES

• Acid pKa: -1.5981702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.4333024
• LogD (pH = 7.4): -6.433285
• Log P: -6.3358407
• Molar Refractivity: 57.5649 cm^3
• Polarizability: 22.667862 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - N1762

Application
Used as an electron acceptor in solar cells.