BENZOIC ACID, 2-[[4-CHLORO-6-[[3-[[8-[[4-CHLORO-6-(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3,6-DISULFO-2-NAPHTHALENYL]AZO]-4-SULFOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-5-SULFO-, TETRASODIUM SALT

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

Structure

InChI Key AZYHPHOAMRCNHC-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(=CC=C1NC=2N=C(Cl)N=C(N2)NC3=CC=C(C(N=NC=4C(O)=C5C(C=C(C=C5NC6=NC(Cl)=NC(=N6)N(C=7C=CC=CC7)C)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])=C3)S(=O)(=O)[O-])S(=O)(=O)O
InChI
InChI=1/C36H26Cl2N12O15S4.4Na/c1-50(18-5-3-2-4-6-18)36-45-32(38)44-35(47-36)41-24-15-20(67(57,58)59)11-16-12-26(69(63,64)65)28(29(51)27(16)24)49-48-23-13-17(7-10-25(23)68(60,61)62)39-33-42-31(37)43-34(46-33)40-22-9-8-19(66(54,55)56)14-21(22)30(52)53;;;;/h2-15,51H,1H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,41,44,45,47)(H2,39,40,42,43,46);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H26Cl2N12O15S4
Molecular Weight 1151.92
AlogP -10.05
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 437.41
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 52246-55-6
NORMAN SUSDAT
CONTENTS