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

• ChemBase ID: 144888
• Molecular Formular: C23H25IN2S2
• Molecular Mass: 520.49247
• Monoisotopic Mass: 520.05038881
• SMILES: CCC[n+]1c2ccccc2sc1/C=C/C=c\1/n(c2ccccc2s1)CCC.[I-]
• Canonical SMILES: CCCn1/c(=C/C=C/c2sc3c([n+]2CCC)cccc3)/sc2c1cccc2.[I-]
• InChI: InChI=1S/C23H25N2S2.HI/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;/h5-15H,3-4,16-17H2,1-2H3;1H/q+1;/p-1
• InChIKey: JGTCEHAVVINOPG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-2-[3-(3-propyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 3-propyl-2-[3-(3-propyl-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• Synonyms: 3-Propyl-2-[3-[3-propyl-2(3H)benzothiazolylidene]-1-propenyl]benzothiazolium iodide; DiSC3(3); 3,3′-Dipropylthiacarbocyanine iodide; 3,3′-二丙基硫杂羰花青碘化物

Database IDs

• CAS Number: 53336-12-2
• MDL Number: MFCD00013340
• Beilstein Number: 3842440
• PubChem SID: 162239100
• PubChem CID: 16212850

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0351226
• LogD (pH = 7.4): 3.0351226
• Log P: 3.0351226
• Molar Refractivity: 141.166 cm^3
• Polarizability: 46.938553 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 288 °C (dec.)(lit.)
• Absorption Wavelength: λmax 559 nm
• Fluorescence: λex 559 nm; λem 575 nm in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C23H25IN2S2

DETAILS

Sigma Aldrich - 318434

Packaging
250 mg in glass bottle