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53213-94-8

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Basic Information
CAS No.: 53213-94-8
Name: 3,3'-DIPROPYLTHIADICARBOCYANINE IODIDE
Molecular Structure:
Molecular Structure of 53213-94-8 (3,3'-DIPROPYLTHIADICARBOCYANINE IODIDE)
Formula: C25H27N2S2.I
Molecular Weight: 546.53
Synonyms: Benzothiazolium,3-propyl-2-[5-(3-propyl-2(3H)-benzothiazolylidene)-1,3-pentadienyl]-, iodide(9CI);3,3'-Dipropyl-2,2'-thiadicarbocyanine iodide;3,3'-Dipropylthiadicarbocyanine iodide;Di-S-C3-5;NK 2251;
Melting Point: 245 °C (dec.)(lit.)
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 65.29000
LogP: 3.36020
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Specification

The 3,3'-Dipropylthiadicarbocyanine iodide with the CAS number 53213-94-8 is also called Benzothiazolium,3-propyl-2-[5-(3-propyl-2(3H)-benzothiazolylidene)-1,3-pentadien-1-yl]-, iodide(1:1). The systematic name is 3-propyl-2-[(1E,3E)-5-(3-propyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide. Its molecular formula is C25H27N2S2.I. This chemical is potent inhibitor of endogenous respiration of Ehrlich ascites tumor cells.

While using the 3,3'-Dipropylthiadicarbocyanine iodide, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [I-].s1c4ccccc4[n+](c1\C=C\C=C\C=C3Sc2ccccc2N3CCC)CCC
(2)InChI: InChI=1/C25H27N2S2.HI/c1-3-18-26-20-12-8-10-14-22(20)28-24(26)16-6-5-7-17-25-27(19-4-2)21-13-9-11-15-23(21)29-25;/h5-17H,3-4,18-19H2,1-2H3;1H/q+1;/p-1
(3)InChIKey: GDEURKKLNUGTDA-REWHXWOFAN