BIS(3-AMINOPROPYL)[3-[[2-HYDROXY-3-[[(2-METHOXYPHENYL)AMINO]CARBONYL]-1-NAPHTHYL]AZO]-4-METHOXYBENZYL]METHYLAMMONIUM CHLORIDE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70885826

Structure

InChI Key ZYSPBVNAHXGHFC-UHFFFAOYSA-N
Smiles [Cl-].O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4OC)C[N+](C)(CCCN)CCCN)=C2O
InChI
InChI=1/C33H40N6O4.ClH/c1-39(18-8-16-34,19-9-17-35)22-23-14-15-30(43-3)28(20-23)37-38-31-25-11-5-4-10-24(25)21-26(32(31)40)33(41)36-27-12-6-7-13-29(27)42-2;/h4-7,10-15,20-21H,8-9,16-19,22,34-35H2,1-3H3,(H-,36,37,40,41);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H41N6O4
Molecular Weight 620.29
AlogP 5.48
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 150.87
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 40948-95-6
NORMAN SUSDAT
CONTENTS