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

• ChemBase ID: 112485
• Molecular Formular: C23H23IN2
• Molecular Mass: 454.34659
• Monoisotopic Mass: 454.09059675
• SMILES: [I-].CCn1cc/c(=C\c2ccc3ccccc3[n+]2CC)/c2c1cccc2
• Canonical SMILES: CCn1cc/c(=C\c2ccc3c([n+]2CC)cccc3)/c2c1cccc2.[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-2-[(1-ethyl-1,4-dihydroquinolin-4-ylidene)methyl]quinolin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-2-[(1-ethylquinolin-4-ylidene)methyl]quinolin-1-ium iodide
• Synonyms: 1,1-DIETHYL-2,4-CYANINE IODIDE

Database IDs

• CAS Number: 634-21-9
• PubChem SID: 162098191
• PubChem CID: 5463397

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.59820074
• LogD (pH = 7.4): 0.59823596
• Log P: 0.5982364
• Molar Refractivity: 108.2107 cm^3
• Polarizability: 41.698727 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224333

MP Biomedicals Rare Chemical collection