TETRASODIUM 2-[[8-[[[[3-[(2-CHLOROETHYL)SULPHONYL]PHENYL]AMINO]CARBONYL]AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE

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

Structure

InChI Key DWOJMZMDRAJSRP-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=CC(=C1)S(=O)(=O)CCCl)NC2=CC(=CC3=CC(=C(N=NC4=CC=C5C(C=CC=C5S(=O)(=O)[O-])=C4S(=O)(=O)[O-])C(O)=C32)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C29H23ClN4O16S5.4Na/c30-9-10-51(37,38)17-4-1-3-16(13-17)31-29(36)32-22-14-18(52(39,40)41)11-15-12-24(54(45,46)47)26(27(35)25(15)22)34-33-21-8-7-19-20(28(21)55(48,49)50)5-2-6-23(19)53(42,43)44;;;;/h1-8,11-14,35H,9-10H2,(H2,31,32,36)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H23ClN4O16S5
Molecular Weight 965.87
AlogP -9.73
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 352.51
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 94109-42-9
NORMAN SUSDAT
PubChem 135612799
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