HYDROGEN N-[4-[[4-[BUTYL(2-SULPHONATOETHYL)AMINO]PHENYL][4-[(4-ETHOXYPHENYL)AMINO]PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]-N-(2-SULPHONATOETHYL)BUTYLAMMONIUM, MONOSODIUM SALT

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

Structure

InChI Key HXSSZQWGXVNLFJ-UHFFFAOYSA-N
Smiles [Na+].CCCCN(CC[S]([O-])(=O)=O)c1ccc(cc1)[C+](c2ccc(Nc3ccc(OCC)cc3)cc2)c4ccc(cc4)N(CCCC)CC[S]([O-])(=O)=O
InChI
InChI=1S/C39H51N3O7S2/c1-4-7-25-41(27-29-50(43,44)45)36-19-11-32(12-20-36)39(31-9-15-34(16-10-31)40-35-17-23-38(24-18-35)49-6-3)33-13-21-37(22-14-33)42(26-8-5-2)28-30-51(46,47)48/h9-24,39-40H,4-8,25-30H2,1-3H3,(H,43,44,45)(H,46,47,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H51N3O7S2
Molecular Weight 737.32
AlogP 8.0
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 21.0
Polar Surface Area 136.48
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 5863-47-8
NORMAN SUSDAT
CONTENTS