BIS(P-ANILINOPHENYL)[4-[(3-METHYLPHENYL)AMINO]PHENYL]METHYLIUM SULPHATE (2:1)

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60884666

Structure

InChI Key KAYDFEZJPMWJMG-UHFFFAOYSA-L
Smiles O=S(=O)([O-])[O-].C=1C=CC(=CC1)NC2=CC=C(C=C2)[C+](C3=CC=C(C=C3)NC=4C=CC=CC4)C5=CC=C(C=C5)NC6=CC=CC(=C6)C.C=1C=CC(=CC1)NC2=CC=C(C=C2)[C+](C3=CC=C(C=C3)NC=4C=CC=CC4)C5=CC=C(C=C5)NC6=CC=CC(=C6)C
InChI
InChI=1/2C38H33N3.H2O4S/c2*1-28-9-8-14-37(27-28)41-36-25-19-31(20-26-36)38(29-15-21-34(22-16-29)39-32-10-4-2-5-11-32)30-17-23-35(24-18-30)40-33-12-6-3-7-13-33;1-5(2,3)4/h2*2-27,38-41H,1H3;(H2,1,2,3,4)/q2*+1;/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H32N3
Molecular Weight 1158.49
AlogP 18.54
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 18.0
Polar Surface Area 152.44
Heavy Atoms 87.0

Cross References

Resources Reference
CAS NUMBER 29243-26-3
NORMAN SUSDAT
PubChem 20846683
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