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84109-11-5 | 3H-Indolium, 1-hexadecyl-2-[3-(1-hexadecyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propen-1-yl]-3,3-dimethyl-, perchlorate (1:1)
CAS No: 84109-11-5 Catalog No: AG004PVK MDL No:
Product Description
Catalog Number:
AG004PVK
Chemical Name:
3H-Indolium, 1-hexadecyl-2-[3-(1-hexadecyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propen-1-yl]-3,3-dimethyl-, perchlorate (1:1)
CAS Number:
84109-11-5
Molecular Formula:
C55H89ClN2O4
Molecular Weight:
877.7592
IUPAC Name:
1-hexadecyl-2-[3-(1-hexadecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;perchlorate
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
InChI Key:
HBTWOEFPWHHORE-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCN1c2ccccc2C(C1=CC=CC1=[N+](CCCCCCCCCCCCCCCC)c2c(C1(C)C)cccc2)(C)C
Properties
Complexity:
1150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
876.651g/mol
Formal Charge:
0
Heavy Atom Count:
62
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
877.777g/mol
Monoisotopic Mass:
876.651g/mol
Rotatable Bond Count:
32
Topological Polar Surface Area:
80.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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