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19764-96-6

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Basic Information
CAS No.: 19764-96-6
Name: 1,1',3,3,3',3'-Hexamethylindotricarbocyanine iodide
Article Data: 9
Molecular Structure:
Molecular Structure of 19764-96-6 (1,1',3,3,3',3'-Hexamethylindotricarbocyanine iodide)
Formula: C29H33N2.I
Molecular Weight: 536.499
Synonyms: 3H-Indolium,1,3,3-trimethyl-2-[7-(1,3,3-trimethyl-2-indolinylidene)-1,3,5-heptatrienyl]-,iodide (8CI);3H-Indolium,2-[7-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-1,3,3-trimethyl-,iodide (9CI);1,1',3,3,3',3'-Hexamethyl-2,2'-indotricarbocyanine iodide;1,1',3,3,3',3'-Hexamethylindoletricarbocyanine iodide;1,1',3,3,3',3'-Hexamethylindotricarbocyanine iodide;1,3,3,1',3',3'-Hexamethyl-2,2'-indotricarbocyanine iodide;1,3,3,1',3',3'-Hexamethylindoletricarbocyanine iodide;2-[7-(1,3,3-Trimethylindoline-2-ylidene)-1,3,5-heptatrienyl]-1,3,3-trimethyl-3H-indoliumiodide;HITC;HITCI;Hexacyanin 3;Hexacyanine 3;LC 8500;NK 125;
EINECS: 243-282-2
Melting Point: 198 °C (dec.)(lit
Appearance: yellow-brown glistening powder
Hazard Symbols:
Risk Codes: 36/37/38
Safety: 24/25-36-26-22
PSA: 6.25000
LogP: 3.70050
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Specification

The 1,1',3,3,3',3'-Hexamethylindotricarbocyanine iodide with its cas register number is 19764-96-6. It also can be called as 2-[7-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)hepta-1,3,5-trienyl]-1,3,3-trimethyl-3H-indolium iodide and the IUPAC Name about this chemical is 1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide.

Physical properties about 1,1',3,3,3',3'-Hexamethylindotricarbocyanine iodide are: (1)#H bond acceptors: 2; (2)#Freely Rotating Bonds: 4; (3)Polar Surface Area: 6.25Å2; (4)Rotatable Bond Count: 4; (5)Exact Mass: 536.168842; (6)MonoIsotopic Mass: 536.168842; (7)Topological Polar Surface Area: 6.2; (8)Heavy Atom Count: 32.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and  not breathe dust, except these, please avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(C2=CC=CC=C2[N+](=C1C=CC=CC=CC=C3C(C4=CC=CC=C4N3C)(C)C)C)C.[I-]
(2)InChI: InChI=1S/C29H33N2.HI/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6;/h7-21H,1-6H3;1H/q+1;/p-1
(3)InChIKey: JKXWXYURKUEZHV-UHFFFAOYSA-M