3-ethyl-2-(2-{[3-(3-sulfonatobutyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}prop-1-en-1-yl)-1,3-benzothiazol-3-ium

• ChemBase ID: 150619
• Molecular Formular: C24H26N2O3S3
• Molecular Mass: 486.66984
• Monoisotopic Mass: 486.1105557
• SMILES: CC[n+]1c2ccccc2sc1/C=C(\C)/C=c\1/n(c2ccccc2s1)CCC(C)S(=O)(=O)[O-]
• Canonical SMILES: CC[n+]1c(/C=C(/C=c/2\sc3c(n2CCC(S(=O)(=O)[O-])C)cccc3)\C)sc2c1cccc2
• InChI: InChI=1S/C24H26N2O3S3/c1-4-25-19-9-5-7-11-21(19)30-23(25)15-17(2)16-24-26(14-13-18(3)32(27,28)29)20-10-6-8-12-22(20)31-24/h5-12,15-16,18H,4,13-14H2,1-3H3
• InChIKey: HHGWLRNRKVHQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-(2-{[3-(3-sulfonatobutyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}prop-1-en-1-yl)-1,3-benzothiazol-3-ium
• IUPAC Traditional name: 3-ethyl-2-(2-{[3-(3-sulfonatobutyl)-1,3-benzothiazol-2-ylidene]methyl}prop-1-en-1-yl)-1,3-benzothiazol-3-ium
• Synonyms: 2-[3-(3-Ethyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl]-3-[3-(sulfooxy)butyl]benzothiazolium hydroxide inner salt

Database IDs

• CAS Number: 52525-55-0
• MDL Number: MFCD00143141
• PubChem SID: 24864071; 162244780
• PubChem CID: 6438072

CALCULATED PROPERTIES

• Acid pKa: -0.8681093
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34924948
• LogD (pH = 7.4): 0.3492472
• Log P: 0.74587536
• Molar Refractivity: 154.624 cm^3
• Polarizability: 53.204586 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 °C (dec.)(lit.)
• Absorption Wavelength: λmax 540 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C24H26N2O4S3

DETAILS

Sigma Aldrich - 386162

Packaging
1 g in glass bottle