2,7-NAPHTHALENEDISULFONIC ACID, 5-[[4-CHLORO-6-[[3-[[4-CHLORO-6-(1-METHYLETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]-4-SULFOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(4-METHYL-2-SULFOPHENYL)AZO]-, TETRASODIUM SALT

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

Structure

InChI Key PNSMLDDGZOBEEB-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(C=C3S(=O)(=O)[O-])C)C(O)=C2C(=C1)NC=4N=C(Cl)N=C(N4)NC5=CC=C(C(=C5)NC=6N=C(Cl)N=C(N6)OC(C)C)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C32H27Cl2N11O14S4.4Na/c1-13(2)59-32-41-28(34)40-31(43-32)36-19-11-16(5-7-21(19)61(50,51)52)35-29-38-27(33)39-30(42-29)37-20-12-17(60(47,48)49)9-15-10-23(63(56,57)58)25(26(46)24(15)20)45-44-18-6-4-14(3)8-22(18)62(53,54)55;;;;/h4-13,46H,1-3H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,36,40,41,43)(H2,35,37,38,39,42);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H27Cl2N11O14S4
Molecular Weight 1074.93
AlogP -9.43
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 406.1
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 67827-65-0
NORMAN SUSDAT
CONTENTS