TETRASODIUM 5-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-8-[[4-[[4-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key RTRGHFCBMLMONV-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C(O)=C4C=CC(N)=CC4=CC3S(=O)(=O)[O-])=CC=C(N=NC5=CC=C(NC6=CC=C(N=NC=7C(O)=C8C=CC(N)=CC8=CC7S(=O)(=O)[O-])C=C6)C(=C5)S(=O)(=O)[O-])C2C1
InChI
InChI=1/C42H31N9O14S4.4Na/c43-23-1-9-29-21(15-23)17-37(68(60,61)62)39(41(29)52)50-46-26-5-3-25(4-6-26)45-35-12-7-27(19-36(35)67(57,58)59)47-48-34-14-13-33(31-11-8-28(20-32(31)34)66(54,55)56)49-51-40-38(69(63,64)65)18-22-16-24(44)2-10-30(22)42(40)53;;;;/h1-20,45,52-53H,43-44H2,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H31N9O14S4
Molecular Weight 1101.02
AlogP -4.23
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 407.49
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 83950-05-4
NORMAN SUSDAT
CONTENTS