1-ethyl-4-[(1-ethyl-1,2-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium iodide

• ChemBase ID: 148277
• Molecular Formular: C23H23IN2
• Molecular Mass: 454.34659
• Monoisotopic Mass: 454.09059675
• SMILES: CC[n+]1ccc(c2c1cccc2)/C=c/1\ccc2ccccc2n1CC.[I-]
• Canonical SMILES: CC[n+]1ccc(c2c1cccc2)/C=c/1\ccc2c(n1CC)cccc2.[I-]
• InChI: InChI=1S/C23H23N2.HI/c1-3-24-16-15-19(21-10-6-8-12-23(21)24)17-20-14-13-18-9-5-7-11-22(18)25(20)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: MYKATFBGLTVMQX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[(1-ethyl-1,2-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-4-[(1-ethylquinolin-2-ylidene)methyl]quinolin-1-ium iodide
• Synonyms: Isocyanine iodide; 1,1′-Diethyl-2,4′-cyanine iodide

Database IDs

• CAS Number: 634-21-9
• EC Number: 211-205-1
• MDL Number: MFCD00011972
• PubChem SID: 162242453
• PubChem CID: 5463397

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8371698
• LogD (pH = 7.4): 0.83722967
• Log P: 0.83723044
• Molar Refractivity: 109.7144 cm^3
• Polarizability: 41.69841 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160 °C(lit.)
• Absorption Wavelength: λmax 558 nm

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

• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C23H23IN2