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

• ChemBase ID: 108595
• Molecular Formular: C22H23IN2O2
• Molecular Mass: 474.33469
• Monoisotopic Mass: 474.08042599
• SMILES: [I-].CCn1/c(=C\C(=C\c2[n+](CC)c3c(o2)cccc3)\C)/oc2c1cccc2
• Canonical SMILES: CC[n+]1c(/C=C(/C=c\2/oc3c(n2CC)cccc3)\C)oc2c1cccc2.[I-]
• InChI: InChI=1S/C22H23N2O2.HI/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: SGSAYBUVQALYJE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)-2-methylprop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• IUPAC Traditional name: 3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• Synonyms: 3,3'-DIETHYL-9-METHYLOXACARBOCYANINE IODIDE

Database IDs

• CAS Number: 14934-37-3
• EC Number: 239-009-1
• PubChem SID: 162094397
• PubChem CID: 71299763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9652783
• LogD (pH = 7.4): 0.9652783
• Log P: 0.9652783
• Molar Refractivity: 125.5511 cm^3
• Polarizability: 40.894215 Å^3
• Polar Surface Area: 29.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208001

MP Biomedicals Rare Chemical collection