(2-HYDROXYETHYL)METHYLBIS[2-(OLEOYLOXY)ETHYL]AMMONIUM METHYL SULPHATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key LEEPBJHNOBBYOU-YIQDKWKASA-M
Smiles O=C(OCC[N+](C)(CCO)CCOC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC.O=S(=O)([O-])OC
InChI
InChI=1/C43H82NO5.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21,45H,4-17,22-41H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H82NO5
Molecular Weight 803.59
AlogP 10.68
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 39.0
Polar Surface Area 139.26
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 97338-06-2
NORMAN SUSDAT
PubChem 9832288
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