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1492-26-8 | 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-, inner salt
CAS No: 1492-26-8 Catalog No: AG001LG5 MDL No:
Product Description
Catalog Number:
AG001LG5
Chemical Name:
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-, inner salt
CAS Number:
1492-26-8
Molecular Formula:
C11H21NO4
Molecular Weight:
231.2887
IUPAC Name:
3-butanoyloxy-4-(trimethylazaniumyl)butanoate
InChI:
InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3
InChI Key:
QWYFHHGCZUCMBN-UHFFFAOYSA-N
SMILES:
CCCC(=O)OC(C[N+](C)(C)C)CC(=O)[O-]
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.147g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.292g/mol
Monoisotopic Mass:
231.147g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Insights into myalgic encephalomyelitis/chronic fatigue syndrome phenotypes through comprehensive metabolomics. | Scientific reports 20180101 |
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