3-ethyl-2-[5-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide

• ChemBase ID: 108597
• Molecular Formular: C23H23IN2S2
• Molecular Mass: 518.47659
• Monoisotopic Mass: 518.03473875
• SMILES: [I-].CCn1/c(=C\C=C\C=C\c2[n+](CC)c3c(s2)cccc3)/sc2c1cccc2
• Canonical SMILES: CC[n+]1c(/C=C/C=C/C=c\2/sc3c(n2CC)cccc3)sc2c1cccc2.[I-]
• InChI: InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: MNQDKWZEUULFPX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[5-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide; 3-ethyl-2-[(1E,3E)-5-[(2E)-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: dithiazanine iodide; 3-ethyl-2-[(1E,3E)-5-[(2E)-3-ethyl-1,3-benzothiazol-2-ylidene]penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide
• Synonyms: 3,3'-DIETHYLTHIA CARBODICYANINE IODIDE; 3-Ethyl-2-[5-[3-ethyl-3H-benzothiazol-2-ylidene]-1,3-pentadienyl]benzothiazolium iodide; 3,3'-Diethylthiadicarbocyanine iodide; 3,3'-二乙基硫二羰花青碘

Database IDs

• CAS Number: 514-73-8
• EC Number: 208-186-7
• MDL Number: MFCD00074829
• Beilstein Number: 3838938
• Merck Index: 143369
• PubChem SID: 162094740
• PubChem CID: 6433197

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5172937
• LogD (pH = 7.4): 2.5172937
• Log P: 2.5172937
• Molar Refractivity: 142.4366 cm^3
• Polarizability: 46.705452 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in methanol
• Apperance: Powder
• Melting Point: 248°C dec.; 249°C

Safety Information

• RTECS: DL7060000
• European Hazard Symbols: Toxic (T); Highly toxic (T+)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 28-36/37/38; R:25
• Safety Statements: 20-26-28-36/37-45; S:28-36/37/39-45-53
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05208006

MP Biomedicals Rare Chemical collection