1,3,6-NAPHTHALENETRISULFONIC ACID, 7-[[2-[(AMINOCARBONYL)AMINO]-4-[[4-CHLORO-6-[[5-[[4-CHLORO-6-[(3-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULFOPHENYL]AMINO]-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 CJWGCINWZIYUOA-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=C(N)NC1=CC(=CC=C1N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)NC5=CC(=CC=C5S(=O)(=O)[O-])NC=6N=C(Cl)N=C(N6)NC7=CC=CC(=C7)S(=O)(=O)[O-]
InChI
InChI=1/C35H26Cl2N14O16S5.5Na/c36-29-44-32(39-16-2-1-3-19(10-16)68(53,54)55)48-33(45-29)41-18-5-7-26(70(59,60)61)24(12-18)43-35-47-30(37)46-34(49-35)40-17-4-6-22(23(11-17)42-31(38)52)50-51-25-14-21-15(9-28(25)72(65,66)67)8-20(69(56,57)58)13-27(21)71(62,63)64;;;;;/h1-14H,(H3,38,42,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,39,41,44,45,48)(H2,40,43,46,47,49);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H26Cl2N14O16S5
Molecular Weight 1237.87
AlogP -13.82
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 12.0
Polar Surface Area 505.21
Heavy Atoms 77.0

Cross References

Resources Reference
CAS NUMBER 34759-29-0
NORMAN SUSDAT
CONTENTS