3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide

• ChemBase ID: 104916
• Molecular Formular: C21H21IN2S2
• Molecular Mass: 492.43931
• Monoisotopic Mass: 492.01908868
• SMILES: [I-].CCn1/c(=C\C=C\c2[n+](CC)c3c(s2)cccc3)/sc2c1cccc2
• Canonical SMILES: CC[n+]1c(/C=C/C=c\2/sc3c(n2CC)cccc3)sc2c1cccc2.[I-]
• InChI: InChI=1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: VZBILKJHDPEENF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: C3-thiacarbocyanine cation iodide
• Synonyms: 1,1'-DIETHYL-2,2'-BENZO-THIAZOLCARBOCYANINE IODIDE; 3-Ethyl-2-[3-(3-ethyl-2[3H]benzo-thiazolylidene)-1-propenyl]-benzothiazolium iodide; 3,3'-DIETHYLTHIACARBOCYANINE IODIDE

Database IDs

• CAS Number: 905-97-5
• PubChem SID: 162092015
• PubChem CID: 16211385

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.990078
• LogD (pH = 7.4): 1.990078
• Log P: 1.990078
• Molar Refractivity: 132.118 cm^3
• Polarizability: 43.245163 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DL7061500

DETAILS

MP Biomedicals - 02157694

(3-Ethyl-2-[3-(3-ethyl-2[3H]benzo-thiazolylidene)-1-propenyl]-
benzothiazolium iodide)

MP Biomedicals - 05210936

MP Biomedicals Rare Chemical collection