4-{4-[4-(dipentylamino)phenyl]buta-1,3-dien-1-yl}-1-(4-sulfonatobutyl)pyridin-1-ium

• ChemBase ID: 158628
• Molecular Formular: C29H42N2O3S
• Molecular Mass: 498.72038
• Monoisotopic Mass: 498.29161421
• SMILES: CCCCCN(CCCCC)c1ccc(cc1)/C=C/C=C/c1cc[n+](cc1)CCCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCN(c1ccc(cc1)/C=C/C=C/c1cc[n+](cc1)CCCCS(=O)(=O)[O-])CCCCC
• InChI: InChI=1S/C29H42N2O3S/c1-3-5-9-22-31(23-10-6-4-2)29-17-15-27(16-18-29)13-7-8-14-28-19-24-30(25-20-28)21-11-12-26-35(32,33)34/h7-8,13-20,24-25H,3-6,9-12,21-23,26H2,1-2H3
• InChIKey: URNCTMHGJQSLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(dipentylamino)phenyl]buta-1,3-dien-1-yl}-1-(4-sulfonatobutyl)pyridin-1-ium
• IUPAC Traditional name: 4-{4-[4-(dipentylamino)phenyl]buta-1,3-dien-1-yl}-1-(4-sulfonatobutyl)pyridin-1-ium
• Synonyms: 4-{4-[4-(Dipentylamino)phenyl]-1,3-butadienyl}-1-(4-sulfobutyl)pyridinium hydroxide; RH 421

Database IDs

• CAS Number: 107610-19-5
• MDL Number: MFCD00467839
• PubChem SID: 162252764
• PubChem CID: 6438334

CALCULATED PROPERTIES

• Acid pKa: -1.4316387
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1607903
• LogD (pH = 7.4): 1.7301471
• Log P: -1.2673016
• Molar Refractivity: 150.2823 cm^3
• Polarizability: 57.65746 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble; ethanol: soluble
• Apperance: red solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C29H42N2O3S

DETAILS

Sigma Aldrich - R8026

Biochem/physiol Actions
Chromogenic substrate for β-galactosidase that generates red or magenta precipitate on hydrolysis.