TETRASODIUM 2,2'-[CARBONYLBIS[IMINO(2-METHYL-4,1-PHENYLENE)AZO(2-METHYL-4,1-PHENYLENE)AZO]]BIS[5-[(4-SULPHONATOPHENYL)AZO]BENZENESULPHONATE]

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

Structure

InChI Key YDPZXLFCTSIAHS-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C=C3S(=O)(=O)[O-])C(=C2)C)C(=C1)C)NC5=CC=C(N=NC6=CC=C(N=NC7=CC=C(N=NC8=CC=C(C=C8)S(=O)(=O)[O-])C=C7S(=O)(=O)[O-])C(=C6)C)C(=C5)C
InChI
InChI=1/C53H44N14O13S4.4Na/c1-31-25-37(9-19-45(31)62-60-39-11-21-47(33(3)27-39)64-66-49-23-13-41(29-51(49)83(75,76)77)58-56-35-5-15-43(16-6-35)81(69,70)71)54-53(68)55-38-10-20-46(32(2)26-38)63-61-40-12-22-48(34(4)28-40)65-67-50-24-14-42(30-52(50)84(78,79)80)59-57-36-7-17-44(18-8-36)82(72,73)74;;;;/h5-30H,1-4H3,(H2,54,55,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H44N14O13S4
Molecular Weight 1300.14
AlogP 2.69
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 18.0
Polar Surface Area 418.25
Heavy Atoms 88.0

Cross References

Resources Reference
CAS NUMBER 6854-81-5
NORMAN SUSDAT
PubChem 53470638
CONTENTS