1-ethyl-2-{[(2E)-1-ethyl-1,2-dihydroquinolin-2-ylidene]methyl}quinolin-1-ium iodide

• ChemBase ID: 158694
• Molecular Formular: C23H23IN2
• Molecular Mass: 454.34659
• Monoisotopic Mass: 454.09059675
• SMILES: CC[n+]1c(ccc2c1cccc2)/C=c/1\ccc2ccccc2n1CC.[I-]
• Canonical SMILES: CC[n+]1c(ccc2c1cccc2)/C=c/1\ccc2c(n1CC)cccc2.[I-]
• InChI: InChI=1S/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: GMYRVMSXMHEDTL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-{[(2E)-1-ethyl-1,2-dihydroquinolin-2-ylidene]methyl}quinolin-1-ium iodide; 1-ethyl-2-[(1-ethyl-1,2-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium iodide
• IUPAC Traditional name: (E)-1,1'-diethyl-2,2'-cyanine iodide; pseudoisocyanine iodide
• Synonyms: 1,1'-Diethyl-2,2'-cyanine iodide; 1-Ethyl-2-[(1-ethyl-2(1H)-quinolinylidene)methyl]quinolinium iodide; Decynium 22; Pseudocyanine iodide; Pseudoisocyanine iodide; 1,1′-Diethyl-2,2′-cyanine iodide; 1,1′-二乙基-2,2′-碘化氰

Database IDs

• CAS Number: 977-96-8
• EC Number: 213-556-6
• MDL Number: MFCD00011971
• PubChem SID: 162252830; 24859413
• PubChem CID: 5484462

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6050411
• LogD (pH = 7.4): 0.60504234
• Log P: 0.60504234
• Molar Refractivity: 109.5168 cm^3
• Polarizability: 41.70084 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 °C (dec.)(lit.); 273°C dec.
• Absorption Wavelength: λmax 524 nm

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 21-26/28-36/37/38
• Safety Statements: 26-28-36/37-45; 4-9-20-26-28-36/37-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H330-H315-H319-H335; H300-H312-H315-H319-H330-H335
• GHS Precautionary statements: P260-P264-P280-P284-P305 + P351 + P338-P310; P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501
• 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: 97%
• Empirical Formula (Hill Notation): C23H23IN2

DETAILS

Sigma Aldrich - 323764

Frequently Asked Questions
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Packaging
100, 500 mg in glass bottle