3-[[[4-[[4-(ACETYLMETHYLAMINO)PHENYL]AZO]-1-HYDROXY-2-NAPHTHYL]CARBONYL]AMINO]-4-(METHYLOCTADECYLAMINO)BENZOIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key XEVFABNMFLLLDA-UHFFFAOYSA-N
Smiles O=C(O)C1=CC=C(C(=C1)NC(=O)C=2C=C(N=NC3=CC=C(C=C3)NCC(=O)C)C=4C=CC=CC4C2O)N(C)CCCCCCCCCCCCCCCCCC
InChI
InChI=1/C46H61N5O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-51(3)43-29-24-35(46(55)56)31-42(43)48-45(54)40-32-41(38-22-19-20-23-39(38)44(40)53)50-49-37-27-25-36(26-28-37)47-33-34(2)52/h19-20,22-29,31-32,47,53H,4-18,21,30,33H2,1-3H3,(H,48,54)(H,55,56)

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H61N5O5
Molecular Weight 763.47
AlogP 12.99
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 26.0
Polar Surface Area 147.18
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 84696-87-7
NORMAN SUSDAT
PubChem 135570903
CONTENTS