1-ethyl-2-[(1E)-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 iodide

• ChemBase ID: 112486
• Molecular Formular: C29H25IN2S2
• Molecular Mass: 592.55667
• Monoisotopic Mass: 592.05038881
• SMILES: [I-].CCn1/c(=C/C=C/c2[n+](CC)c3c4ccccc4ccc3s2)/sc2ccc3ccccc3c12
• Canonical SMILES: CCn1/c(=C/C=C/c2sc3c([n+]2CC)c2ccccc2cc3)/sc2c1c1ccccc1cc2.[I-]
• InChI: InChI=1S/C29H25N2S2.HI/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: FMJJHXXHXVIAON-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-[(1E)-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 iodide
• IUPAC Traditional name: 1-ethyl-2-[(1E)-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 iodide
• Synonyms: 3,3-DIETHYL-4,5,4',5'-DIBENZOTHIOCARBOCYANINE IODIDE

Database IDs

• CAS Number: 18359-88-1
• EC Number: 242-229-0
• PubChem SID: 162097755
• PubChem CID: 6509537

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 - 05224334

MP Biomedicals Rare Chemical collection