4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-1-(3-sulfonatopropyl)pyridin-1-ium hydrate

• ChemBase ID: 158758
• Molecular Formular: C24H36N2O4S
• Molecular Mass: 448.61864
• Monoisotopic Mass: 448.23957864
• SMILES: CCCCN(CCCC)c1ccc(cc1)/C=C/c1cc[n+](cc1)CCCS(=O)(=O)[O-].O
• Canonical SMILES: CCCCN(c1ccc(cc1)/C=C/c1cc[n+](cc1)CCCS(=O)(=O)[O-])CCCC.O
• InChI: InChI=1S/C24H34N2O3S.H2O/c1-3-5-17-26(18-6-4-2)24-12-10-22(11-13-24)8-9-23-14-19-25(20-15-23)16-7-21-30(27,28)29;/h8-15,19-20H,3-7,16-18,21H2,1-2H3;1H2
• InChIKey: UGHHOCUKBXAJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-1-(3-sulfonatopropyl)pyridin-1-ium hydrate
• IUPAC Traditional name: 4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-1-(3-sulfonatopropyl)pyridin-1-ium hydrate
• Synonyms: trans-4-[4-(Dibutylamino)styryl]-1-(3-sulfopropyl)pyridinium hydroxide, inner salt hydrate

Database IDs

• CAS Number: 123334-04-3
• MDL Number: MFCD00167215
• PubChem SID: 162252894
• PubChem CID: 20055600

CALCULATED PROPERTIES

• Acid pKa: -1.5950549
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7636382
• LogD (pH = 7.4): -0.20313714
• Log P: -3.200253
• Molar Refractivity: 126.1171 cm^3
• Polarizability: 48.74258 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 °C (dec.)(lit.)
• Absorption Wavelength: λmax 496 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C24H34N2O3S · xH2O

DETAILS

Sigma Aldrich - 338508

Packaging
1 g in glass bottle