1-ethyl-4-[3-(1-ethyl-1,4-dihydroquinolin-4-ylidene)prop-1-en-1-yl]quinolin-1-ium iodide

• ChemBase ID: 148494
• Molecular Formular: C25H25IN2
• Molecular Mass: 480.38387
• Monoisotopic Mass: 480.10624681
• SMILES: CC[n+]1ccc(c2c1cccc2)/C=C/C=c/1\ccn(c2c1cccc2)CC.[I-]
• Canonical SMILES: CCn1cc/c(=C\C=C\c2cc[n+](c3c2cccc3)CC)/c2c1cccc2.[I-]
• InChI: InChI=1S/C25H25N2.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: CEJANLKHJMMNQB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[3-(1-ethyl-1,4-dihydroquinolin-4-ylidene)prop-1-en-1-yl]quinolin-1-ium iodide
• IUPAC Traditional name: cryptocyanin cation iodide
• Synonyms: Cryptocyanine; Kryptocyanine; 1,1′-Diethyl-4,4′-carbocyanine iodide; 碘化隐花青; 隐花青; 1,1'-二乙基-4,4'-羰花青碘

Database IDs

• CAS Number: 4727-50-8
• EC Number: 225-224-8
• MDL Number: MFCD00011970
• PubChem SID: 24894262; 162242669
• PubChem CID: 5351156

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3575923
• LogD (pH = 7.4): 1.3576396
• Log P: 1.3576401
• Molar Refractivity: 118.7269 cm^3
• Polarizability: 45.164375 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250.5-253 °C(lit.)
• Absorption Wavelength: λmax 648 nm; λmax 703 nm (2nd)

Safety Information

• RTECS: VC3676880
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 28-36/37/38
• Safety Statements: 26-28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C25H25IN2

DETAILS

Sigma Aldrich - D91535

Application
Suitable as laser dye
Packaging
1 g in glass bottle
250 mg in glass bottle