TETRASODIUM 5-[[4-CHLORO-6-[[3-[[4-CHLORO-6-(1-METHYLETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]-4-SULPHONATOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key VGOGLQIGOHIOLO-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])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/C31H25Cl2N11O14S4.4Na/c1-13(2)58-31-40-27(33)39-30(42-31)35-18-11-15(7-8-21(18)61(52,53)54)34-28-37-26(32)38-29(41-28)36-19-12-16(59(46,47)48)9-14-10-22(62(55,56)57)24(25(45)23(14)19)44-43-17-5-3-4-6-20(17)60(49,50)51;;;;/h3-13,45H,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,35,39,40,42)(H2,34,36,37,38,41);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H25Cl2N11O14S4
Molecular Weight 1060.91
AlogP -9.74
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 406.1
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 71033-05-1
NORMAN SUSDAT
CONTENTS