BENZOIC ACID, 2-HYDROXY-5-[[4-[[4-[[8-HYDROXY-7-[[4-[(8-HYDROXY-3,6-DISULFO-1-NAPHTHALENYL)AZO]-2-METHOXY-5-METHYLPHENYL]AZO]-3,6-DISULFO-1-NAPHTHALENYL]AMINO]-6-(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]-, PENTASODIUM SALT

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

Structure

InChI Key MQWSONOCLFNIKR-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC=3N=C(N=C(N3)N(C=4C=CC=CC4)C)NC5=CC(=CC6=CC(=C(N=NC7=CC(=C(N=NC=8C=C(C=C9C=C(C=C(O)C89)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C7OC)C)C(O)=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])=CC=C1O
InChI
InChI=1/C51H40N12O18S4.5Na/c1-25-15-37(42(81-3)24-36(25)59-61-39-22-33(83(72,73)74)16-26-17-34(84(75,76)77)23-41(65)44(26)39)60-62-46-43(85(78,79)80)19-27-18-32(82(69,70)71)21-38(45(27)47(46)66)53-50-54-49(55-51(56-50)63(2)31-7-5-4-6-8-31)52-28-9-11-29(12-10-28)57-58-30-13-14-40(64)35(20-30)48(67)68;;;;;/h4-24,64-66H,1-3H3,(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,52,53,54,55,56);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H40N12O18S4
Molecular Weight 1346.06
AlogP -8.33
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 17.0
Polar Surface Area 482.21
Heavy Atoms 90.0

Cross References

Resources Reference
CAS NUMBER 75268-71-2
NORMAN SUSDAT
CONTENTS