1-ethyl-2-[5-(1-ethyl-1,2-dihydroquinolin-2-ylidene)penta-1,3-dien-1-yl]quinolin-1-ium iodide

• ChemBase ID: 151832
• Molecular Formular: C27H27IN2
• Molecular Mass: 506.42115
• Monoisotopic Mass: 506.12189687
• SMILES: CC[n+]1c(ccc2c1cccc2)/C=C/C=C/C=c\1/ccc2ccccc2n1CC.[I-]
• Canonical SMILES: CC[n+]1c(/C=C/C=C/C=c\2/ccc3c(n2CC)cccc3)ccc2c1cccc2.[I-]
• InChI: InChI=1S/C27H27N2.HI/c1-3-28-24(20-18-22-12-8-10-16-26(22)28)14-6-5-7-15-25-21-19-23-13-9-11-17-27(23)29(25)4-2;/h5-21H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: ZFYDGPJXMYCXNV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-[5-(1-ethyl-1,2-dihydroquinolin-2-ylidene)penta-1,3-dien-1-yl]quinolin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-2-[5-(1-ethylquinolin-2-ylidene)penta-1,3-dien-1-yl]quinolin-1-ium iodide
• Synonyms: 1,1′-Diethyl-2,2′-dicarbocyanine iodide; 1,1'-二乙基-2,2'-二碳花青碘

Database IDs

• CAS Number: 14187-31-6
• EC Number: 238-040-8
• MDL Number: MFCD00041998
• PubChem SID: 162245978; 24864432
• PubChem CID: 10458851

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6593593
• LogD (pH = 7.4): 1.6594722
• Log P: 1.6594737
• Molar Refractivity: 130.154 cm^3
• Polarizability: 48.635567 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 263-265 °C(lit.)
• Absorption Wavelength: λmax 707 nm

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C27H27IN2

DETAILS

Sigma Aldrich - 392197

Packaging
100, 250 mg in glass bottle