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199444-11-6

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Basic Information
CAS No.: 199444-11-6
Name: IR-775 chloride
Article Data: 1
Molecular Structure:
Molecular Structure of 199444-11-6 (IR-775 chloride)
Formula: C32H36ClN2.Cl
Molecular Weight: 519.557
Synonyms: 2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,3,3-trimethyl-3H-indolium chloride
Melting Point: 208-215oC
PSA: 6.25000
LogP: 5.19130
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Chemistry

Molecular structure of IR-775 chloride (CAS NO.199444-11-6) is:

Product Name: IR-775 chloride
CAS Registry Number: 199444-11-6
Systematic Name: 2-[(E)-2-{(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl]-1,3,3-trimethyl-3H-indolium chloride
Molecular Formula: C32H36ClN2.Cl
Molecular Weight: 519.55
Melting Point: 208-215 °C(lit.)
SMILES: [Cl-].Cl/C/3=C(\C=C\C2=[N+](\c1ccccc1C2(C)C)C)CCCC\3=C\C=C5/N(c4ccccc4C5(C)C)C
InChI: InChI=1/C32H36ClN2.ClH/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6;/h7-10,14-21H,11-13H2,1-6H3;1H/q+1;/p-1 
InChIKey: BPSIJFMUSNMMAL-REWHXWOFAB 
Std. InChI: InChI=1S/C32H36ClN2.ClH/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6;/h7-10,14-21H,11-13H2,1-6H3;1H/q+1;/p-1
Std. InChIKey: BPSIJFMUSNMMAL-UHFFFAOYSA-M

Specification

 IR-775 chloride , its cas register number is 199444-11-6. It also can be called 2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,3,3-trimethyl-3H-indolium chloride .