POLYQUATERNIUM-1

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6716Z5YR3G

Structure

InChI Key YOANRIBNDKBHCR-GGWOSOGESA-N
Smiles [Cl-].[Cl-].[Cl-].C[N+](C)(C/C=C/C[N+](CCO)(CCO)CCO)C/C=C/C[N+](CCO)(CCO)CCO
InChI
InChI=1S/C22H48N3O6.3ClH/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31;;;/h3-6,26-31H,7-22H2,1-2H3;3*1H/q+3;;;/p-3/b5-3+,6-4+;;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H48N3O6
Molecular Weight 555.26
AlogP -11.23
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 20.0
Polar Surface Area 121.38
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 75345-27-6
NORMAN SUSDAT
FDA SRS 6716Z5YR3G
PubChem 5282454
ChemSpider 4445606.0
CONTENTS