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34157-25-0 | Benzoxazolium, 3-octadecyl-2-[(3-octadecyl-2(3H)-benzoxazolylidene)methyl]-, perchlorate (1:1)
CAS No: 34157-25-0 Catalog No: AG007H8H MDL No:
Product Description
Catalog Number:
AG007H8H
Chemical Name:
Benzoxazolium, 3-octadecyl-2-[(3-octadecyl-2(3H)-benzoxazolylidene)methyl]-, perchlorate (1:1)
CAS Number:
34157-25-0
Molecular Formula:
C51H83ClN2O6
Molecular Weight:
855.6675
IUPAC Name:
(2Z)-3-octadecyl-2-[(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;perchlorate
InChI:
InChI=1S/C51H83N2O2.ClHO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-52-46-39-33-35-41-48(46)54-50(52)45-51-53(47-40-34-36-42-49(47)55-51)44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h33-36,39-42,45H,3-32,37-38,43-44H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
OEVDAKNZMXPEBE-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCC[n+]1c(C=c2oc3c(n2CCCCCCCCCCCCCCCCCC)cccc3)oc2c1cccc2
Properties
Complexity:
946
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
854.594g/mol
Formal Charge:
0
Heavy Atom Count:
60
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
855.683g/mol
Monoisotopic Mass:
854.594g/mol
Rotatable Bond Count:
35
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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