1-(3-sulfonatopropyl)-2-(2-{[1-(3-sulfopropyl)-1H,2H-naphtho[1,2-d][1,3]thiazol-2-ylidene]methyl}but-1-en-1-yl)naphtho[1,2-d][1,3]thiazol-1-ium; triethylamine

• ChemBase ID: 158742
• Molecular Formular: C39H47N3O6S4
• Molecular Mass: 782.06698
• Monoisotopic Mass: 781.23477024
• SMILES: CC/C(=C\c1[n+](c2c3ccccc3ccc2s1)CCCS(=O)(=O)[O-])/C=c\1/n(c2c3ccccc3ccc2s1)CCCS(=O)(=O)O.CCN(CC)CC
• Canonical SMILES: CCN(CC)CC.CC/C(=C\c1sc2c([n+]1CCCS(=O)(=O)[O-])c1ccccc1cc2)/C=c/1\sc2c(n1CCCS(=O)(=O)O)c1ccccc1cc2
• InChI: InChI=1S/C33H32N2O6S4.C6H15N/c1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31;1-4-7(5-2)6-3/h3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41);4-6H2,1-3H3
• InChIKey: IRGJPQDDBXQCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-sulfonatopropyl)-2-(2-{[1-(3-sulfopropyl)-1H,2H-naphtho[1,2-d][1,3]thiazol-2-ylidene]methyl}but-1-en-1-yl)naphtho[1,2-d][1,3]thiazol-1-ium; triethylamine
• IUPAC Traditional name: 1-(3-sulfonatopropyl)-2-(2-{[1-(3-sulfopropyl)naphtho[1,2-d][1,3]thiazol-2-ylidene]methyl}but-1-en-1-yl)naphtho[1,2-d][1,3]thiazol-1-ium; triethylamine
• Synonyms: 1-(3-Sulfopropyl)-2-(2-{[1-(3-sulfopropyl)naphtho[1,2-d]thiazol-2(1H)-ylidene]methyl}-1-butenyl)naphtho[1,2-d]thiazoliumhydroxide inner salt, triethylammonium salt

Database IDs

• CAS Number: 23216-67-3
• EC Number: 245-498-2
• MDL Number: MFCD00143522
• PubChem SID: 162252878; 24864073
• PubChem CID: 71312676

CALCULATED PROPERTIES

• Acid pKa: -1.2045403
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.44888
• LogD (pH = 7.4): -1.4489503
• Log P: 0.43354097
• Molar Refractivity: 202.3859 cm^3
• Polarizability: 74.76447 Å^3
• Polar Surface Area: 118.69 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(lit.)
• Absorption Wavelength: λmax 579 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, 95%
• Empirical Formula (Hill Notation): C39H46N3O6S4

DETAILS

Sigma Aldrich - 386189

Packaging
100 mg in glass bottle