1-(3-sulfonatopropyl)-2-{[3-(3-sulfopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}naphtho[1,2-d][1,3]thiazol-1-ium; triethylamine

• ChemBase ID: 138591
• Molecular Formular: C31H39N3O6S4
• Molecular Mass: 677.91786
• Monoisotopic Mass: 677.17216998
• SMILES: CCN(CC)CC.c1ccc2c(c1)ccc1c2[n+](c(s1)/C=c/1\n(c2ccccc2s1)CCCS(=O)(=O)O)CCCS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)CCC[n+]1c(sc2c1c1ccccc1cc2)/C=c\1/sc2c(n1CCCS(=O)(=O)O)cccc2.CCN(CC)CC
• InChI: InChI=1S/C25H24N2O6S4.C6H15N/c28-36(29,30)15-5-13-26-20-9-3-4-10-21(20)34-23(26)17-24-27(14-6-16-37(31,32)33)25-19-8-2-1-7-18(19)11-12-22(25)35-24;1-4-7(5-2)6-3/h1-4,7-12,17H,5-6,13-16H2,(H-,28,29,30,31,32,33);4-6H2,1-3H3
• InChIKey: RTHHIXINZMFGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-sulfonatopropyl)-2-{[3-(3-sulfopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}naphtho[1,2-d][1,3]thiazol-1-ium; triethylamine
• IUPAC Traditional name: 1-(3-sulfonatopropyl)-2-{[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl}naphtho[1,2-d][1,3]thiazol-1-ium; triethylamine
• Synonyms: 1-(3-Sulfopropyl)-2-{[3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl}naphtho[1,2-d]thiazolium hydroxide inner salt, triethylammonium salt

Database IDs

• CAS Number: 60760-42-1
• EC Number: 262-407-1
• MDL Number: MFCD00142702
• PubChem SID: 24864078; 162232844
• PubChem CID: 49791508

CALCULATED PROPERTIES

• Acid pKa: -1.5537708
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.6535366
• LogD (pH = 7.4): -3.653573
• Log P: -0.100775994
• Molar Refractivity: 166.7341 cm^3
• Polarizability: 60.15077 Å^3
• Polar Surface Area: 118.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 260 °C (dec.)(lit.)
• Absorption Wavelength: λmax 441 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): C31H39N3O6S4