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

• ChemBase ID: 107763
• Molecular Formular: C25H25BrN2
• Molecular Mass: 433.3834
• Monoisotopic Mass: 432.12011081
• SMILES: [Br-].CCn1/c(=C\C=C\c2ccc3ccccc3[n+]2CC)/ccc2c1cccc2
• Canonical SMILES: CC[n+]1c(/C=C/C=c\2/ccc3c(n2CC)cccc3)ccc2c1cccc2.[Br-]
• InChI: InChI=1S/C25H25N2.BrH/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: COPIHGSSCONEQG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-[3-(1-ethyl-1,2-dihydroquinolin-2-ylidene)prop-1-en-1-yl]quinolin-1-ium bromide
• IUPAC Traditional name: pinacyanol(1+) bromide
• Synonyms: 1,1'-DIETHYL-2,2'-CARBOCYANINE BROMIDE; 1,1′-Diethyl-2,2′-carbocyanine bromide; 2,2′-Trimethinequinocyanine bromide; Pinacyanol bromide

Database IDs

• CAS Number: 2670-67-9
• MDL Number: MFCD00011973
• PubChem SID: 24857008; 162093707
• PubChem CID: 71299750

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

Physical Property

• Melting Point: 286 °C (dec.)(lit.)
• Absorption Wavelength: λmax 607 nm

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

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C25H25BrN2

DETAILS

MP Biomedicals - 05204947

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 281980

Packaging
1 g in glass bottle