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

• ChemBase ID: 147229
• Molecular Formular: C25H25IN2
• Molecular Mass: 480.38387
• Monoisotopic Mass: 480.10624681
• SMILES: CC[n+]1c(ccc2c1cccc2)/C=C/C=c\1/ccc2ccccc2n1CC.[I-]
• Canonical SMILES: CC[n+]1c(/C=C/C=c\2/ccc3c(n2CC)cccc3)ccc2c1cccc2.[I-]
• InChI: InChI=1S/C25H25N2.HI/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: QWYZFXLSWMXLDM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 605-91-4
• EC Number: 210-099-4
• MDL Number: MFCD00011975
• Beilstein Number: 4117070
• PubChem SID: 162241420; 24850168
• PubChem CID: 5709754

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: 295 °C (dec.)(lit.)
• Absorption Wavelength: λmax 614 nm

Safety Information

• RTECS: VC3676870
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C25H25IN2

DETAILS

Sigma Aldrich - 166510

Packaging
1 g in glass bottle
250 mg in glass bottle