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41085-99-8 | 1,1′-Dioctadecyl-3,3,3′,3′-tetramethylindocarbocyanine perchlorate
CAS No: 41085-99-8 Catalog No: AG003D74 MDL No:MFCD00142354
Product Description
Catalog Number:
AG003D74
Chemical Name:
1,1′-Dioctadecyl-3,3,3′,3′-tetramethylindocarbocyanine perchlorate
CAS Number:
41085-99-8
Molecular Formula:
C59H97ClN2O4
Molecular Weight:
933.8655
MDL Number:
MFCD00142354
IUPAC Name:
(2E)-2-[(E)-3-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecylindole;perchlorate
InChI:
InChI=1S/C59H97N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
JVXZRNYCRFIEGV-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCCN1c2ccccc2C(/C/1=C\C=C\C1=[N+](CCCCCCCCCCCCCCCCCC)c2c(C1(C)C)cccc2)(C)C
Properties
Complexity:
1210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
932.714g/mol
Formal Charge:
0
Heavy Atom Count:
66
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
933.885g/mol
Monoisotopic Mass:
932.714g/mol
Rotatable Bond Count:
36
Topological Polar Surface Area:
80.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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