9-[2-(ETHOXYCARBONYL)PHENYL]-3,6-BIS(ETHYLAMINO)-2,7-DIMETHYLXANTHYLIUM, SALT WITH 4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-4-[(4-SULPHOPHENYL)AZO]-1H-PYRAZOLE-3-CARBOXYLIC ACID (3:1)

/static/temp/default.svg Search structure
Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID40890927

Structure

InChI Key VFTHTOHEELBVGU-UHFFFAOYSA-K
Smiles [O-]C(=O)C1=NN(C(=O)C1N=NC1=CC=C(C=C1)S([O-])(=O)=O)C1=CC=C(C=C1)S([O-])(=O)=O.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC
InChI
InChI=1S/9C28H31N2O3.C16H12N4O9S2/c9*1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h9*9-16,29-30H,6-8H2,1-5H3;1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/q9*+1;/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C268H288N22O36S2
Molecular Weight 4454.08
AlogP 63.82
Hydrogen Bond Acceptor 48.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 69.0
Polar Surface Area 766.86
Heavy Atoms 328.0

Cross References

Resources Reference
CAS NUMBER 65138-66-1
NORMAN SUSDAT
PubChem 138395941
CONTENTS