2,5-DIBUTOXY-4-(PYRROLIDINYL)BENZENEDIAZONIUM TETRACHLOROZINCATE (2:1)

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20987167

Structure

InChI Key FWWYRDXGRQWBGG-UHFFFAOYSA-J
Smiles N#[N+]C=1C=C(OCCCC)C(=CC1OCCCC)N2CCCC2.N#[N+]C=1C=C(OCCCC)C(=CC1OCCCC)N2CCCC2.Cl[Zn-2](Cl)(Cl)Cl
InChI
InChI=1/2C18H28N3O2.4ClH.Zn/c2*1-3-5-11-22-17-14-16(21-9-7-8-10-21)18(13-15(17)20-19)23-12-6-4-2;;;;;/h2*13-14H,3-12H2,1-2H3;4*1H;/q2*+1;;;;;+2/p-4/r2C18H28N3O2.Cl4Zn/c2*1-3-5-11-22-17-14-16(21-9-7-8-10-21)18(13-15(17)20-19)23-12-6-4-2;1-5(2,3)4/h2*13-14H,3-12H2,1-2H3;/q2*+1;-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H28N3O2
Molecular Weight 840.24
AlogP 13.01
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 18.0
Polar Surface Area 99.7
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 67828-49-3
NORMAN SUSDAT
PubChem 105733
CONTENTS