1-ethyl-4-[(1-ethyl-1,4-dihydroquinolin-4-ylidene)methyl]quinolin-1-ium iodide

• ChemBase ID: 147720
• Molecular Formular: C23H23IN2
• Molecular Mass: 454.34659
• Monoisotopic Mass: 454.09059675
• SMILES: CC[n+]1ccc(c2c1cccc2)/C=c\1/ccn(c2c1cccc2)CC.[I-]
• Canonical SMILES: CCn1cc/c(=C/c2cc[n+](c3c2cccc3)CC)/c2c1cccc2.[I-]
• InChI: InChI=1S/C23H23N2.HI/c1-3-24-15-13-18(20-9-5-7-11-22(20)24)17-19-14-16-25(4-2)23-12-8-6-10-21(19)23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: BFVPXROCOCTNOP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[(1-ethyl-1,4-dihydroquinolin-4-ylidene)methyl]quinolin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-4-[(1-ethylquinolin-4-ylidene)methyl]quinolin-1-ium iodide
• Synonyms: 1,1′-Diethyl-4,4′-cyanine iodide

Database IDs

• CAS Number: 4727-49-5
• EC Number: 225-223-2
• MDL Number: MFCD00151338
• PubChem SID: 24857527; 162241904
• PubChem CID: 11947729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.83037865
• LogD (pH = 7.4): 0.8304239
• Log P: 0.8304245
• Molar Refractivity: 108.4083 cm^3
• Polarizability: 41.696987 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 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 3

Product Information

• Empirical Formula (Hill Notation): C23H23IN2

DETAILS

Sigma Aldrich - 291331

Packaging
100, 500 mg in glass bottle