Empirical Formula of 3,3'-Dipentyloxacarbocyanine iodide (CAS NO.53213-81-3): C27H33IN2O2
Molecular Weight: 544.4676 g/mol
Solubility: DMSO: soluble
Structure of 3,3'-Dipentyloxacarbocyanine iodide (CAS NO.53213-81-3):
IUPAC Name: (2E)-3-Pentyl-2-[(E)-3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
Canonical SMILES: CCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCC.[I-]
Isomeric SMILES: CCCCCN\1C2=CC=CC=C2O/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CCCCC.[I-]
InChI: InChI=1S/C27H33N2O2.HI/c1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;/h7-10,13-19H,3-6,11-12,20-21H2,1-2H3;1H/q+1;/p-1
InChIKey: CDLMLYASVIQVPH-UHFFFAOYSA-M
1. | dnd-ham-ovr 5 mg/L | IJHYEQ International Journal of Hyperthermia. 7 (1991),243. |
Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and I−.
Hazard Codes of 3,3'-Dipentyloxacarbocyanine iodide (CAS NO.53213-81-3): T
Risk Statements: 61-36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
R61:May cause harm to the unborn child.
Safety Statements: 53-22-36/37/39-45
S22:Do not breathe dust.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S53:Avoid exposure - obtain special instructions before use.
3,3'-Dipentyloxacarbocyanine iodide , its cas register number is 53213-81-3. It also can be called 3-Pentyl-2-((3-pentyl-2(3H)-benzoxazolylidene)-1-propenyl)benzoxazolium iodide ; and Benzoxazolium, 3-pentyl-2-((3-pentyl-2(3H)-benzoxazolylidene)-1-propenyl)-, iodide .
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