6,6'-(CARBONYLDIIMINO)BIS[1-METHYLQUINOLINIUM] SULPHATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20187943

Structure

InChI Key CYJHJKHNVBPIHY-UHFFFAOYSA-M
Smiles O=C(NC1=CC=C2C(C=CC=[N+]2C)=C1)NC3=CC=C4C(C=CC=[N+]4C)=C3.O=S(=O)([O-])[O-]
InChI
InChI=1/C21H19N4O.H2O4S/c1-24-11-3-5-15-13-17(7-9-19(15)24)22-21(26)23-18-8-10-20-16(14-18)6-4-12-25(20)2;1-5(2,3)4/h3-14H,1-2H3,(H-,22,23,26);(H2,1,2,3,4)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20N4O
Molecular Weight 439.11
AlogP 2.54
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 131.22
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 34374-08-8
NORMAN SUSDAT
PubChem 169600
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