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127274-91-3 | 3H-Indolium, 2-[5-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-3,3-dimethyl-1-octadecyl-, perchlorate (1:1)
CAS No: 127274-91-3 Catalog No: AG000WTH MDL No:
Product Description
Catalog Number:
AG000WTH
Chemical Name:
3H-Indolium, 2-[5-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-3,3-dimethyl-1-octadecyl-, perchlorate (1:1)
CAS Number:
127274-91-3
Molecular Formula:
C61H99ClN2O4
Molecular Weight:
959.9028
IUPAC Name:
2-[5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole;perchlorate
InChI:
InChI=1S/C61H99N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
ZQSBJPAQPRVNHU-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCCN1c2ccccc2C(C1=CC=CC=CC1=[N+](CCCCCCCCCCCCCCCCCC)c2c(C1(C)C)cccc2)(C)C
Properties
Complexity:
1280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
958.729g/mol
Formal Charge:
0
Heavy Atom Count:
68
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
959.923g/mol
Monoisotopic Mass:
958.729g/mol
Rotatable Bond Count:
37
Topological Polar Surface Area:
80.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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