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

• ChemBase ID: 109146
• Molecular Formular: C22H23IN2Se2
• Molecular Mass: 600.25589
• Monoisotopic Mass: 601.92363875
• SMILES: [I-].CCn1/c(=C/C(=C/c2[n+](CC)c3ccccc3[se]2)/C)/[se]c2ccccc12
• Canonical SMILES: CC[n+]1c(/C=C(/C=c/2\[se]c3c(n2CC)cccc3)\C)[se]c2c1cccc2.[I-]
• InChI: InChI=1S/C22H23N2Se2.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: PEZDYXDCLKSWAD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7310-87-4
• EC Number: 230-767-9
• PubChem SID: 162094747
• PubChem CID: 6507075

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6645259
• LogD (pH = 7.4): 1.6645259
• Log P: 1.6645259
• Molar Refractivity: 149.0805 cm^3
• Polarizability: 38.242577 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210001

MP Biomedicals Rare Chemical collection