1-OCTANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-, INNER SALT

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PC47TQ755C
EPA CompTox DTXSID2067323

Structure

InChI Key YPUUGRMTUUCONZ-UHFFFAOYSA-N
Smiles CCCCCCCC[N+](C)(C)CC(=O)[O-]
InChI
InChI=1S/C12H25NO2/c1-4-5-6-7-8-9-10-13(2,3)11-12(14)15/h4-11H2,1-3H3/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26N1O2
Molecular Weight 216.2
AlogP 2.51
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 37.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 27593-14-2
NORMAN SUSDAT
FDA SRS PC47TQ755C
PubChem 119668
ChemSpider 106846.0
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