DISODIUM 4-[2-[[3-[(2-HYDROXYDODECYL)METHYLAMINO]-1-OXOPROPYL](2-HYDROXYETHYL)AMINO]ETHYL] 2-SULPHONATOSUCCINATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70961634

Structure

InChI Key ULJVBIPZMYTHBB-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(OCCN(C(=O)CCN(C)CC(O)CCCCCCCCCC)CCO)CC(C(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C24H46N2O10S.2Na/c1-3-4-5-6-7-8-9-10-11-20(28)19-25(2)13-12-22(29)26(14-16-27)15-17-36-23(30)18-21(24(31)32)37(33,34)35;;/h20-21,27-28H,3-19H2,1-2H3,(H,31,32)(H,33,34,35);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H46N2O10S
Molecular Weight 598.25
AlogP -6.37
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 23.0
Polar Surface Area 187.64
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 41344-13-2
NORMAN SUSDAT
PubChem 20846316
CONTENTS