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102728-38-1 | 1-Dodecanaminium, N-[2-(benzoyloxy)ethyl]-N,N-dimethyl-, bromide (1:1)
CAS No: 102728-38-1 Catalog No: AG000887 MDL No:
Product Description
Catalog Number:
AG000887
Chemical Name:
1-Dodecanaminium, N-[2-(benzoyloxy)ethyl]-N,N-dimethyl-, bromide (1:1)
CAS Number:
102728-38-1
Molecular Formula:
C23H40BrNO2
Molecular Weight:
442.4732
IUPAC Name:
2-benzoyloxyethyl-dodecyl-dimethylazanium;bromide
InChI:
InChI=1S/C23H40NO2.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-24(2,3)20-21-26-23(25)22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1
InChI Key:
FBLUWGSNYVYILE-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCC[N+](CCOC(=O)c1ccccc1)(C)C.[Br-]
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
441.224g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
442.482g/mol
Monoisotopic Mass:
441.224g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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