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100068-60-8 | 3H-Indolium, 2-[7-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl]-3,3-dimethyl-1-octadecyl-, iodide (1:1)
CAS No: 100068-60-8 Catalog No: AG0000T5 MDL No:
Product Description
Catalog Number:
AG0000T5
Chemical Name:
3H-Indolium, 2-[7-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl]-3,3-dimethyl-1-octadecyl-, iodide (1:1)
CAS Number:
100068-60-8
Molecular Formula:
C63H101IN2
Molecular Weight:
1013.3939
IUPAC Name:
2-[7-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-octadecylindole;iodide
InChI:
InChI=1S/C63H101N2.HI/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3;1H/q+1;/p-1
InChI Key:
JLIOTPLALDYAEH-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCCCN1c2ccccc2C(C1=CC=CC=CC=CC1=[N+](CCCCCCCCCCCCCCCCCC)c2c(C1(C)C)cccc2)(C)C.[I-]
Properties
Complexity:
1260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1012.701g/mol
Formal Charge:
0
Heavy Atom Count:
66
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1013.419g/mol
Monoisotopic Mass:
1012.701g/mol
Rotatable Bond Count:
38
Topological Polar Surface Area:
6.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
4
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