3,3'-Dipropylthiacarbocyanine iodide (53336-12-2)

The 3,3'-Dipropylthiacarbocyanine iodide, with CAS registry number 53336-12-2, has the systematic name of 3-propyl-2-[(1E,3Z)-3-(3-propyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide. Besides this, it is also called Benzothiazolium, 3-propyl-2-[3-(3-propyl-2(3h)-benzothiazolylidene)-1-propenyl]-, iodide. This chemical should be stored in cool, dry place in tightly closed containers.

Physical properties of 3,3'-Dipropylthiacarbocyanine iodide: (1)#H bond acceptors: 2; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 6; (4)Polar Surface Area: 60.66 Å².

When you are using this chemical, please be cautious about it as the following:
The 3,3'-Dipropylthiacarbocyanine iodide irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [I-].CCCN3c4ccccc4S/C3=C\C=C\c2sc1ccccc1[n+]2CCC
(2)InChI: InChI=1/C23H25N2S2.HI/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;/h5-15H,3-4,16-17H2,1-2H3;1H/q+1;/p-1
(3)InChIKey: JGTCEHAVVINOPG-REWHXWOFAS
(4)Std. InChI: InChI=1S/C23H25N2S2.HI/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;/h5-15H,3-4,16-17H2,1-2H3;1H/q+1;/p-1
(5)Std. InChIKey: JGTCEHAVVINOPG-UHFFFAOYSA-M