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

• ChemBase ID: 137397
• Molecular Formular: C21H21IN2Se2
• Molecular Mass: 586.22931
• Monoisotopic Mass: 587.90798868
• SMILES: CC[n+]1c2ccccc2[se]c1/C=C/C=c\1/n(c2ccccc2[se]1)CC.[I-]
• Canonical SMILES: CC[n+]1c(/C=C/C=c/2\[se]c3c(n2CC)cccc3)[se]c2c1cccc2.[I-]
• InChI: InChI=1S/C21H21N2Se2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: DKIUNHZPZZAPAW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoselenazol-3-ium iodide
• IUPAC Traditional name: 3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoselenazol-3-ium iodide
• Synonyms: 3,3′-Diethylselenacarbocyanine iodide

Database IDs

• CAS Number: 1049-38-3
• MDL Number: MFCD00011941
• PubChem SID: 162231660
• PubChem CID: 6451172

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5111258
• LogD (pH = 7.4): 1.5111258
• Log P: 1.5111258
• Molar Refractivity: 144.7985 cm^3
• Polarizability: 36.446796 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C21H21IN2Se2