DISODIUM 2,2'-[(OCTYLIMINO)BIS[(1-OXOPROPANE-3,1-DIYL)IMINO]]BIS[2-METHYLPROPANESULPHONATE]

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID3070042

Structure

InChI Key IPMVUCNHGNYNPF-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC(C)(C)CS(=O)(=O)[O-])CCN(CCC(=O)NC(C)(C)CS(=O)(=O)[O-])CCCCCCCC
InChI
InChI=1/C22H45N3O8S2.2Na/c1-6-7-8-9-10-11-14-25(15-12-19(26)23-21(2,3)17-34(28,29)30)16-13-20(27)24-22(4,5)18-35(31,32)33;;/h6-18H2,1-5H3,(H,23,26)(H,24,27)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H45N3O8S2
Molecular Weight 587.23
AlogP -4.71
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 19.0
Polar Surface Area 182.82
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 64062-76-6
NORMAN SUSDAT
PubChem 116528
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