TRISODIUM 4-[[3-[[3-[4,5-DIHYDRO-3-METHYL-5-OXO-4-[(4-SULPHONATOPHENYL)AZO]-1H-PYRAZOL-1-YL]PHENYL]AZO]-2,4-DIHYDROXYPHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key OUOXBRUBQVVMAO-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C=3C=CC=C(N=NC=4C(O)=CC=C(N=NC5=CC(=CC6=CC(=C(N=NC=7C=CC=CC7)C(O)=C56)S(=O)(=O)[O-])S(=O)(=O)[O-])C4O)C3
InChI
InChI=1/C38H28N10O13S3.3Na/c1-20-33(44-40-23-10-12-26(13-11-23)62(53,54)55)38(52)48(47-20)25-9-5-8-24(18-25)41-45-34-30(49)15-14-28(36(34)50)42-43-29-19-27(63(56,57)58)16-21-17-31(64(59,60)61)35(37(51)32(21)29)46-39-22-6-3-2-4-7-22;;;/h2-19,33,49-51H,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H28N10O13S3
Molecular Weight 994.05
AlogP -2.07
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 363.84
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 85631-86-3
NORMAN SUSDAT
PubChem 135570876
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