TRIS[4-[(3-METHYLPHENYL)AMINO]PHENYL]METHYLIUM SULPHATE (2:1)

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60886403

Structure

InChI Key ZQXQKEKKCWMSEP-UHFFFAOYSA-L
Smiles O=S(=O)([O-])[O-].C=1C=C(C=C(C1)C)NC2=CC=C(C=C2)[C+](C3=CC=C(C=C3)NC4=CC=CC(=C4)C)C5=CC=C(C=C5)NC6=CC=CC(=C6)C.C=1C=C(C=C(C1)C)NC2=CC=C(C=C2)[C+](C3=CC=C(C=C3)NC4=CC=CC(=C4)C)C5=CC=C(C=C5)NC6=CC=CC(=C6)C
InChI
InChI=1/2C40H37N3.H2O4S/c2*1-28-7-4-10-37(25-28)41-34-19-13-31(14-20-34)40(32-15-21-35(22-16-32)42-38-11-5-8-29(2)26-38)33-17-23-36(24-18-33)43-39-12-6-9-30(3)27-39;1-5(2,3)4/h2*4-27,40-43H,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H36N3
Molecular Weight 1214.55
AlogP 19.93
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 18.0
Polar Surface Area 152.44
Heavy Atoms 91.0

Cross References

Resources Reference
CAS NUMBER 60518-05-0
NORMAN SUSDAT
PubChem 20846698
CONTENTS