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102719-67-5 | 1-Hexadecanaminium, N-[2-(benzoyloxy)ethyl]-N,N-dimethyl-, bromide (1:1)
CAS No: 102719-67-5 Catalog No: AG00087H MDL No:
Product Description
Catalog Number:
AG00087H
Chemical Name:
1-Hexadecanaminium, N-[2-(benzoyloxy)ethyl]-N,N-dimethyl-, bromide (1:1)
CAS Number:
102719-67-5
Molecular Formula:
C27H48BrNO2
Molecular Weight:
498.5795
IUPAC Name:
2-benzoyloxyethyl-hexadecyl-dimethylazanium;bromide
InChI:
InChI=1S/C27H48NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(2,3)24-25-30-27(29)26-21-18-17-19-22-26;/h17-19,21-22H,4-16,20,23-25H2,1-3H3;1H/q+1;/p-1
InChI Key:
JYHZVSBNCYUEPV-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCC[N+](CCOC(=O)c1ccccc1)(C)C.[Br-]
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
497.287g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
498.59g/mol
Monoisotopic Mass:
497.287g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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