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

• ChemBase ID: 297273
• Molecular Formular: C25H27IN2S2
• Molecular Mass: 546.52975
• Monoisotopic Mass: 546.06603887
• SMILES: C(C[n+]1c(sc2c1cccc2)/C=C/C=C/C=c/1\n(c2ccccc2s1)CCC)C.[I-]
• Canonical SMILES: CCCn1/c(=C\C=C\C=C\c2sc3c([n+]2CCC)cccc3)/sc2c1cccc2.[I-]
• InChI: InChI=1S/C25H27N2S2.HI/c1-3-18-26-20-12-8-10-14-22(20)28-24(26)16-6-5-7-17-25-27(19-4-2)21-13-9-11-15-23(21)29-25;/h5-17H,3-4,18-19H2,1-2H3;1H/q+1;/p-1
• InChIKey: GDEURKKLNUGTDA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-2-[(1E,3E)-5-[(2E)-3-propyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 3-propyl-2-[(1E,3E)-5-[(2E)-3-propyl-1,3-benzothiazol-2-ylidene]penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide
• Synonyms: 3,3'-Di-n-propylthiadicarbocyanine iodide

Database IDs

• CAS Number: 53213-94-8
• MDL Number: MFCD00075033
• PubChem SID: 180682804
• PubChem CID: 5706741

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5623384
• LogD (pH = 7.4): 3.5623384
• Log P: 3.5623384
• Molar Refractivity: 151.4846 cm^3
• Polarizability: 50.399147 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >250°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%