1-ethyl-2-(3-{1-ethyl-1H,2H-naphtho[1,2-d][1,3]thiazol-2-ylidene}prop-1-en-1-yl)naphtho[1,2-d][1,3]thiazol-1-ium bromide

• ChemBase ID: 107826
• Molecular Formular: C29H25BrN2S2
• Molecular Mass: 545.5562
• Monoisotopic Mass: 544.06425281
• SMILES: [Br-].CCn1/c(=C/C=C/c2[n+](CC)c3c(s2)ccc2ccccc32)/sc2c1c1ccccc1cc2
• Canonical SMILES: CCn1/c(=C/C=C/c2sc3c([n+]2CC)c2ccccc2cc3)/sc2c1c1ccccc1cc2.[Br-]
• InChI: InChI=1S/C29H25N2S2.BrH/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: ZHBMMOIVOGILGR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-(3-{1-ethyl-1H,2H-naphtho[1,2-d][1,3]thiazol-2-ylidene}prop-1-en-1-yl)naphtho[1,2-d][1,3]thiazol-1-ium bromide
• IUPAC Traditional name: 1-ethyl-2-(3-{1-ethylnaphtho[1,2-d][1,3]thiazol-2-ylidene}prop-1-en-1-yl)naphtho[1,2-d][1,3]thiazol-1-ium bromide
• Synonyms: 3,3'-DIETHYL-4,5,4',5'-DIBENZOTHIOCARBOCYANINE BROMIDE

Database IDs

• PubChem SID: 162106088
• PubChem CID: 42608725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9690313
• LogD (pH = 7.4): 3.9690316
• Log P: 3.9690316
• Molar Refractivity: 165.0184 cm^3
• Polarizability: 58.4722 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205157

MP Biomedicals Rare Chemical collection