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

• ChemBase ID: 127115
• Molecular Formular: C29H37IN2O2
• Molecular Mass: 572.52075
• Monoisotopic Mass: 572.18997643
• SMILES: [I-].o1c2ccccc2[n+](c1/C=C/C=c\1/oc2ccccc2n1CCCCCC)CCCCCC
• Canonical SMILES: CCCCCC[n+]1c(/C=C/C=c\2/oc3c(n2CCCCCC)cccc3)oc2c1cccc2.[I-]
• InChI: InChI=1S/C29H37N2O2.HI/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3;1H/q+1;/p-1
• InChIKey: XVLXYDXJEKLXHN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-2-[3-(3-hexyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• IUPAC Traditional name: 3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• Synonyms: 3,3′-Dihexyloxacarbocyanine iodide; DiOC6

Database IDs

• CAS Number: 53213-82-4
• PubChem SID: 162221438
• PubChem CID: 9894321
• Chemspider ID: 93680
• Wikipedia Title: DiOC6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.434374
• LogD (pH = 7.4): 4.434374
• Log P: 4.434374
• Molar Refractivity: 157.9231 cm^3
• Polarizability: 53.81886 Å^3
• Polar Surface Area: 29.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false