2-{2-[(3-ethyl-5-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-en-1-yl}-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium

• ChemBase ID: 150854
• Molecular Formular: C29H30N2O3S3
• Molecular Mass: 550.7551
• Monoisotopic Mass: 550.14185583
• SMILES: CC/C(=C\c1[n+](c2c3ccccc3ccc2s1)CCCS(=O)(=O)[O-])/C=c\1/n(c2cc(ccc2s1)C)CC
• Canonical SMILES: CC/C(=C\c1sc2c([n+]1CCCS(=O)(=O)[O-])c1ccccc1cc2)/C=c/1\sc2c(n1CC)cc(cc2)C
• InChI: InChI=1S/C29H30N2O3S3/c1-4-21(18-27-30(5-2)24-17-20(3)11-13-25(24)35-27)19-28-31(15-8-16-37(32,33)34)29-23-10-7-6-9-22(23)12-14-26(29)36-28/h6-7,9-14,17-19H,4-5,8,15-16H2,1-3H3
• InChIKey: BCJMYXULAHGVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-ethyl-5-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-en-1-yl}-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium
• IUPAC Traditional name: 2-{2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-en-1-yl}-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium
• Synonyms: 2-{2-[(3-Ethyl-5-methyl-2(3H)-benzothiazolylidene)methyl]-1-butenyl}-1-(3-sulfopropyl)naphtho[1,2-d]thiazolium hydroxide inner salt

Database IDs

• CAS Number: 28784-39-6
• PubChem SID: 162245014; 24864072
• PubChem CID: 5873938

CALCULATED PROPERTIES

• Acid pKa: -0.94405407
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7279516
• LogD (pH = 7.4): 1.7279497
• Log P: 2.077997
• Molar Refractivity: 176.1738 cm^3
• Polarizability: 62.59922 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 192 °C (dec.)(lit.)
• Absorption Wavelength: λmax 566 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, 85%
• Empirical Formula (Hill Notation): C29H30N2O3S3

DETAILS

Sigma Aldrich - 386170

Packaging
500 mg in glass bottle