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

• ChemBase ID: 137596
• Molecular Formular: C22H23IN2S2
• Molecular Mass: 506.46589
• Monoisotopic Mass: 506.03473875
• SMILES: CC[n+]1c2ccccc2sc1/C=C(\C)/C=c\1/n(c2ccccc2s1)CC.[I-]
• Canonical SMILES: CC[n+]1c(/C=C(/C=c/2\sc3c(n2CC)cccc3)\C)sc2c1cccc2.[I-]
• InChI: InChI=1S/C22H23N2S2.HI/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-{2-[(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)methyl]prop-1-en-1-yl}-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 3-ethyl-2-{2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]prop-1-en-1-yl}-1,3-benzothiazol-3-ium iodide
• Synonyms: 3,3′-Diethyl-9-methylthiacarbocyanine iodide

Database IDs

• CAS Number: 3065-79-0
• EC Number: 221-317-2
• MDL Number: MFCD00011955
• PubChem SID: 24846578; 162231858
• PubChem CID: 6364517

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2334392
• LogD (pH = 7.4): 2.2334392
• Log P: 2.2334392
• Molar Refractivity: 136.4 cm^3
• Polarizability: 45.091995 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 290 °C (dec.)(lit.)
• Absorption Wavelength: λmax 542 nm

Safety Information

• RTECS: DL7047000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C22H23IN2S2