1-ethyl-4-[5-(1-ethyl-1,4-dihydroquinolin-4-ylidene)penta-1,3-dien-1-yl]quinolin-1-ium iodide

• ChemBase ID: 151609
• Molecular Formular: C27H27IN2
• Molecular Mass: 506.42115
• Monoisotopic Mass: 506.12189687
• SMILES: CC[n+]1ccc(c2c1cccc2)/C=C/C=C/C=c/1\ccn(c2c1cccc2)CC.[I-]
• Canonical SMILES: CCn1cc/c(=C\C=C\C=C\c2cc[n+](c3c2cccc3)CC)/c2c1cccc2.[I-]
• InChI: InChI=1S/C27H27N2.HI/c1-3-28-20-18-22(24-14-8-10-16-26(24)28)12-6-5-7-13-23-19-21-29(4-2)27-17-11-9-15-25(23)27;/h5-21H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: XDGZLJIBGBJNTI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[5-(1-ethyl-1,4-dihydroquinolin-4-ylidene)penta-1,3-dien-1-yl]quinolin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-4-[5-(1-ethylquinolin-4-ylidene)penta-1,3-dien-1-yl]quinolin-1-ium iodide
• Synonyms: 1,1′-Diethyl-4,4′-dicarbocyanine iodide; 1,1'-二乙基-4,4'-二碳花青碘

Database IDs

• CAS Number: 18300-31-7
• MDL Number: MFCD00050328
• PubChem SID: 24864434; 162245760
• PubChem CID: 9914155

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8848081
• LogD (pH = 7.4): 1.8848553
• Log P: 1.8848559
• Molar Refractivity: 129.0455 cm^3
• Polarizability: 48.631428 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 158 °C (dec.)(lit.)
• Absorption Wavelength: λmax 814 nm

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C27H27IN2

DETAILS

Sigma Aldrich - 392200

Packaging
100, 250 mg in glass bottle