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Home > Indoles and Oxindole > 84109-13-7
84109-13-7 | 3H-Indolium, 1-eicosyl-2-[3-(1-eicosyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propen-1-yl]-3,3-dimethyl-, perchlorate (1:1)
CAS No: 84109-13-7 Catalog No: AG004SSO MDL No:
Product Description
Catalog Number:
AG004SSO
Chemical Name:
3H-Indolium, 1-eicosyl-2-[3-(1-eicosyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propen-1-yl]-3,3-dimethyl-, perchlorate (1:1)
CAS Number:
84109-13-7
Molecular Formula:
C63H105ClN2O4
Molecular Weight:
989.9718
IUPAC Name:
1-icosyl-2-[3-(1-icosyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;perchlorate
InChI:
InChI=1S/C63H105N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-54-64-58-50-43-41-48-56(58)62(3,4)60(64)52-47-53-61-63(5,6)57-49-42-44-51-59(57)65(61)55-46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h41-44,47-53H,7-40,45-46,54-55H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
QXVGBDIDOLWBHL-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCCCCN1c2ccccc2C(C1=CC=CC1=[N+](CCCCCCCCCCCCCCCCCCCC)c2c(C1(C)C)cccc2)(C)C
Properties
Complexity:
1270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
988.776g/mol
Formal Charge:
0
Heavy Atom Count:
70
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
989.993g/mol
Monoisotopic Mass:
988.776g/mol
Rotatable Bond Count:
40
Topological Polar Surface Area:
80.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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