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648880-85-7 | Pyridinium, 1-methyl-3,5-bis[(octadecyloxy)carbonyl]-, iodide
CAS No: 648880-85-7 Catalog No: AG006S8G MDL No:
Product Description
Catalog Number:
AG006S8G
Chemical Name:
Pyridinium, 1-methyl-3,5-bis[(octadecyloxy)carbonyl]-, iodide
CAS Number:
648880-85-7
Molecular Formula:
C44H80INO4
Molecular Weight:
814.0148
IUPAC Name:
dioctadecyl 1-methylpyridin-1-ium-3,5-dicarboxylate;iodide
InChI:
InChI=1S/C44H80NO4.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-48-43(46)41-38-42(40-45(3)39-41)44(47)49-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h38-40H,4-37H2,1-3H3;1H/q+1;/p-1
InChI Key:
AAPMZMUXBMDFEU-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)c1cc(c[n+](c1)C)C(=O)OCCCCCCCCCCCCCCCCCC.[I-]
Properties
Complexity:
670
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
813.513g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
814.031g/mol
Monoisotopic Mass:
813.513g/mol
Rotatable Bond Count:
38
Topological Polar Surface Area:
56.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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