4,4'-[1,4-PHENYLENEBIS[IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO]]BIS[5-HYDROXY-6-[(2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID

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

Structure

InChI Key OVSNDJXCFPSPDZ-YGZNCWGHSA-N
Smiles OS(=O)(=O)c1cc2c(c(Nc3nc(Cl)nc(Nc4ccc(Nc5nc(Nc6cc(cc7c6C(=O)/C(=N/Nc6ccccc6S(=O)(=O)O)/C(=C7)S(=O)(=O)O)S(=O)(=O)O)nc(Cl)n5)cc4)n3)c1)C(=O)/C(=N/Nc1ccccc1S(=O)(=O)O)/C(=C2)S(=O)(=O)O
InChI
InChI=1S/C44H30Cl2N14O20S6/c45-39-51-41(55-43(53-39)49-27-17-23(81(63,64)65)13-19-15-31(85(75,76)77)35(37(61)33(19)27)59-57-25-5-1-3-7-29(25)83(69,70)71)47-21-9-11-22(12-10-21)48-42-52-40(46)54-44(56-42)50-28-18-24(82(66,67)68)14-20-16-32(86(78,79)80)36(38(62)34(20)28)60-58-26-6-2-4-8-30(26)84(72,73)74/h1-18,57-58H,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,47,49,51,53,55)(H2,48,50,52,54,56)/b59-35+,60-36+

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H30Cl2N14O20S6
Molecular Weight 1335.95
AlogP 3.95
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 16.0
Polar Surface Area 541.06
Heavy Atoms 86.0

Cross References

Resources Reference
CAS NUMBER 61951-82-4
NORMAN SUSDAT
ChemSpider 4779663.0
CONTENTS