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81666-87-7

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Basic Information
CAS No.: 81666-87-7
Name: 1,1',3,3,3',3'-Hexamethylindodicarbocyanine perchlorate
Molecular Structure:
Molecular Structure of 81666-87-7 (1,1',3,3,3',3'-Hexamethylindodicarbocyanine perchlorate)
Formula: C27H31ClN2O4
Molecular Weight: 483.00
Synonyms: 3H-Indolium,2-[5-(1,3-dihydro-1,3,3- trimethyl-2H-indol-2-ylidene)-1,3-pentadienyl]- 1,3,3-trimethyl-,perchlorate;NK 2670;1,3,3-trimethyl-2-[(1E,3E)-5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3-pentadienyl]-3H-indolium perchlorate;1,1',3,3,3',3'-Hexamethylindodicarbocyanine perchlorate;3H-Indolium, 2-[5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadienyl]-1,3,3-trimethyl-, perchlorate (9CI);
PSA: 80.52000
LogP: 6.35460
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Specification

The CAS register number of 1,1',3,3,3',3'-Hexamethylindodicarbocyanine perchlorate is 81666-87-7. It also can be called as 3H-Indolium,2-[5-(1,3-dihydro-1,3,3- trimethyl-2H-indol-2-ylidene)-1,3-pentadienyl]- 1,3,3-trimethyl-,perchlorate and the systematic name about this chemical is 1,3,3-trimethyl-2-[(1E,3E,5Z)-5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3H-indolium perchlorate. The molecular formula about this chemical is C27H31ClN2O4 and molecular weight is 483.00.

Physical properties about 1,1',3,3,3',3'-Hexamethylindodicarbocyanine perchlorate are: (1)#H bond acceptors: 6; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 80.52Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]Cl(=O)(=O)=O.C[N+]=4c1ccccc1C(C)(C)C=4/C=C/C=C/C=C3\N(C)c2ccccc2C3(C)C
(2)InChI: InChI=1/C27H31N2.ClHO4/c1-26(2)20-14-10-12-16-22(20)28(5)24(26)18-8-7-9-19-25-27(3,4)21-15-11-13-17-23(21)29(25)6;2-1(3,4)5/h7-19H,1-6H3;(H,2,3,4,5)/q+1;/p-1
(3)InChIKey: PLJQUZQSEIZOFT-REWHXWOFAC
(4)Std. InChI: InChI=1S/C27H31N2.ClHO4/c1-26(2)20-14-10-12-16-22(20)28(5)24(26)18-8-7-9-19-25-27(3,4)21-15-11-13-17-23(21)29(25)6;2-1(3,4)5/h7-19H,1-6H3;(H,2,3,4,5)/q+1;/p-1
(5)Std. InChIKey: PLJQUZQSEIZOFT-UHFFFAOYSA-M