AMMONIUM DIISODODECYLNAPHTHALENESULPHONATE

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

Structure

InChI Key CWVNSTNPRJZLOU-UHFFFAOYSA-N
Smiles [NH4+].CC(C)CCCCCCCCCc1cc2ccccc2c(c1CCCCCCCCCC(C)C)[S]([O-])(=O)=O;[Na+].CC(C)CCCCCCCCCc1cc2ccccc2c(c1CCCCCCCCCC(C)C)[S]([O-])(=O)=O
InChI
InChI=1S/C34H56O3S/c1-28(2)21-15-11-7-5-9-13-17-23-30-27-31-24-19-20-26-33(31)34(38(35,36)37)32(30)25-18-14-10-6-8-12-16-22-29(3)4/h19-20,24,26-29H,5-18,21-23,25H2,1-4H3,(H,35,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H56O3S1
Molecular Weight 544.4
AlogP 10.73
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 21.0
Polar Surface Area 54.37
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 63701-23-5
NORMAN SUSDAT
CONTENTS