[2-[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]PHENOXY]ETHYL]TRIMETHYLAMMONIUM METHYL SULPHATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80232923

Structure

InChI Key VIMBCPUQCVRMQJ-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(N)C13)NC4=CC=C(OCC[N+](C)(C)C)C=C4.O=S(=O)([O-])OC
InChI
InChI=1/C25H25N3O3.CH4O4S/c1-28(2,3)14-15-31-17-10-8-16(9-11-17)27-21-13-12-20(26)22-23(21)25(30)19-7-5-4-6-18(19)24(22)29;1-5-6(2,3)4/h4-13H,14-15H2,1-3H3,(H2-,26,27,29,30);1H3,(H,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26N3O3
Molecular Weight 527.17
AlogP 3.9
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 147.09
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 84030-03-5
NORMAN SUSDAT
PubChem 3019612
CONTENTS