3-ethyl-2-[3-(1-ethyl-1,2-dihydroquinolin-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide

• ChemBase ID: 112487
• Molecular Formular: C23H23IN2O
• Molecular Mass: 470.34599
• Monoisotopic Mass: 470.08551137
• SMILES: [I-].CCn1/c(=C\C=C\c2[n+](CC)c3c(o2)cccc3)/ccc2c1cccc2
• Canonical SMILES: CCn1/c(=C\C=C\c2oc3c([n+]2CC)cccc3)/ccc2c1cccc2.[I-]
• InChI: InChI=1S/C23H23N2O.HI/c1-3-24-19(17-16-18-10-5-6-12-20(18)24)11-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: ZYHGRNUNHLNLTR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[3-(1-ethyl-1,2-dihydroquinolin-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• IUPAC Traditional name: 3-ethyl-2-[3-(1-ethylquinolin-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• Synonyms: 3,1-DIETHYL-2,2-OXAQUINOLYLCARBOCYANINE IODIDE

Database IDs

• CAS Number: 57282-57-2
• PubChem SID: 162098304
• PubChem CID: 24884329

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6897988
• LogD (pH = 7.4): 0.6899019
• Log P: 0.6899032
• Molar Refractivity: 121.7324 cm^3
• Polarizability: 41.957436 Å^3
• Polar Surface Area: 20.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224339

MP Biomedicals Rare Chemical collection