3-(2-{5-ACETAMIDO-4-[(E)-{4-[(4,6-BIS{[3-(DIETHYLAMINO)PROPYL]AMINO}-1,3,5-TRIAZIN-2-YL)AMINO]PHENYL}DIAZENYL]-2-(2-METHOXYETHOXY)PHENYL}HYDRAZINYLIDENE)-6-AMINO-4-OXO-3,4-DIHYDRONAPHTHALENE-2-SULFONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40721282

Structure

InChI Key QEKQMTYQJQOLTB-UHFFFAOYSA-N
Smiles CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(cc2)N=Nc2cc(OCCOC)c(NN=C3C(=O)c4cc(N)ccc4C=C3S(O)(=O)=O)cc2NC(C)=O)n1
InChI
InChI=1S/C44H60N14O7S/c1-7-57(8-2)21-11-19-46-42-50-43(47-20-12-22-58(9-3)10-4)52-44(51-42)49-32-15-17-33(18-16-32)53-54-36-28-38(65-24-23-64-6)37(27-35(36)48-29(5)59)55-56-40-39(66(61,62)63)25-30-13-14-31(45)26-34(30)41(40)60/h13-18,25-28,55H,7-12,19-24,45H2,1-6H3,(H,48,59)(H,61,62,63)(H3,46,47,49,50,51,52)

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H60N14O7S1
Molecular Weight 928.45
AlogP 6.27
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 24.0
Polar Surface Area 285.32
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 115099-58-6
NORMAN SUSDAT
PubChem 57346861
ChemSpider 57522224.0
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