1-ethyl-2-[(1E)-3-[(2E)-1-ethyl-1,2-dihydroquinolin-2-ylidene]prop-1-en-1-yl]quinolin-1-ium chloride

• ChemBase ID: 131419
• Molecular Formular: C25H25ClN2
• Molecular Mass: 388.9324
• Monoisotopic Mass: 388.17062649
• SMILES: CC[n+]1c(ccc2c1cccc2)/C=C/C=c/1\ccc2ccccc2n1CC.[Cl-]
• Canonical SMILES: CC[n+]1c(/C=C/C=c/2\ccc3c(n2CC)cccc3)ccc2c1cccc2.[Cl-]
• InChI: InChI=1S/C25H25N2.ClH/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: FVMNARAKYNRZID-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-[(1E)-3-[(2E)-1-ethyl-1,2-dihydroquinolin-2-ylidene]prop-1-en-1-yl]quinolin-1-ium chloride
• IUPAC Traditional name: 1-ethyl-2-[(1E)-3-[(2E)-1-ethylquinolin-2-ylidene]prop-1-en-1-yl]quinolin-1-ium chloride
• Synonyms: 1,1′-Diethyl-2,2′-carbocyanine chloride; 2,2′-Trimethinequinocyanine chloride; Quinaldine blue; Pinacyanol chloride

Database IDs

• CAS Number: 2768-90-3
• EC Number: 220-457-1
• MDL Number: MFCD00011974
• PubChem SID: 162225697
• PubChem CID: 6364575

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1321507
• LogD (pH = 7.4): 1.1322566
• Log P: 1.132258
• Molar Refractivity: 119.8354 cm^3
• Polarizability: 45.168507 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C