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1,1’-DIHEXADECYL-3,3,3’,3’-TETRAMETHYLINDOCARBOCYANINE PERCHLORATE (84109-11-5)

Identification
CAS:84109-11-5
Molecular Formula: C55H89ClN2O4
Molecular Weight: 877.76
InChI: InChI=1/C55H89N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-56-50-42-35-33-40-48(50)54(3,4)52(56)44-39-45-53-55(5,6)49-41-34-36-43-51(49)57(53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h33-36,39-45H,7-32,37-38,46-47H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
Molecular Structure: (C55H89ClN2O4) 3H-INDOLIUM, 1-HEXADECYL-2-[3-(1-HEXADECYL-1,3-DIHYDRO-3,3-DIMETHYL-2H-INDOL-2-YLIDENE)-1-PROPENYL]-...
Properties
Specification:

The 1,1'-Dihexadecyl-3,3,3',3'-tetramethylindocarbocyanine perchlorate, with CAS registry number 84109-11-5, has the systematic name of 1-hexadecyl-2-[(E,3E)-3-(1-hexadecyl-3,3-dimethyl-indolin-2-ylidene)prop-1-enyl]-3,3-dimethyl-indol-1-ium perchlorate. And the chemical formula of this chemical is C55H89ClN2O4.

Physical properties of 1,1'-Dihexadecyl-3,3,3',3'-tetramethylindocarbocyanine perchlorate: (1)#H bond acceptors: 6; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 32; (4)Polar Surface Area: 80.52 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCCCCCCCCCCCCN1c2ccccc2C(C1=CC=CC3=[N+](c4ccccc4C3(C)C)CCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O
(2)InChI: InChI=1/C55H89N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-56-50-42-35-33-40-48(50)54(3,4)52(56)44-39-45-53-55(5,6)49-41-34-36-43-51(49)57(53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h33-36,39-45H,7-32,37-38,46-47H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
(3)InChIKey: HBTWOEFPWHHORE-REWHXWOFAB
(4)Std. InChI: InChI=1S/C55H89N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-56-50-42-35-33-40-48(50)54(3,4)52(56)44-39-45-53-55(5,6)49-41-34-36-43-51(49)57(53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h33-36,39-45H,7-32,37-38,46-47H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
(5)Std. InChIKey: HBTWOEFPWHHORE-UHFFFAOYSA-M

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