BENZENESULFONIC ACID, DODECYL-, COMPD. WITH ETHYLENEDIAMINE (2:1)

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID8065244

Structure

InChI Key OBOMOOHOEUDBGX-UHFFFAOYSA-N
Smiles NCCN.CCCCCCCCCCCCC1=C(C=CC=C1)S(O)(=O)=O.CCCCCCCCCCCCC1=C(C=CC=C1)S(O)(=O)=O
InChI
InChI=1S/2C18H30O3S.C2H8N2/c2*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;3-1-2-4/h2*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H68N2O6S2
Molecular Weight 712.45
AlogP 9.7
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 25.0
Polar Surface Area 160.78
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 12068-06-3
NORMAN SUSDAT
PubChem 166596
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