QUATERNIUM-82

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AFS70NB1WJ

Structure

InChI Key IGLUFNLCRKHLAW-QCVYVALUSA-N
Smiles CCCCCCCC/C=C/CCCCCCCC(=O)OC(C)CN(CC[N+](C)(CC(C)O)CC(C)OC(=O)CCCCCCCCC=CCCCCCCC)CC(C)O.CO[S]([O-])(=O)=O
InChI
InChI=1S/C51H99N2O6.CH4O4S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-50(56)58-48(5)43-52(42-46(3)54)40-41-53(7,44-47(4)55)45-49(6)59-51(57)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2;1-5-6(2,3)4/h21-24,46-49,54-55H,8-20,25-45H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1/b23-21+,24-22+;

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H99N2O6
Molecular Weight 946.73
AlogP 11.53
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 44.0
Polar Surface Area 162.73
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 65059-61-2
NORMAN SUSDAT
FDA SRS AFS70NB1WJ
ChemSpider 4941557.0
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