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149116-07-4 | 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[(1-oxoeicosyl)oxy]-, chloride (1:1)
CAS No: 149116-07-4 Catalog No: AG001LEQ MDL No:
Product Description
Catalog Number:
AG001LEQ
Chemical Name:
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[(1-oxoeicosyl)oxy]-, chloride (1:1)
CAS Number:
149116-07-4
Molecular Formula:
C27H54ClNO4
Molecular Weight:
492.1750
IUPAC Name:
(3-carboxy-2-icosanoyloxypropyl)-trimethylazanium;chloride
InChI:
InChI=1S/C27H53NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4;/h25H,5-24H2,1-4H3;1H
InChI Key:
OHOCROGCULHZKK-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCCC(=O)OC(C[N+](C)(C)C)CC(=O)O.[Cl-]
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
491.374g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
492.182g/mol
Monoisotopic Mass:
491.374g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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