1,4-BENZENEDISULFONIC ACID, 2-[[4-[[2-[[4-[[3-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULFO-1-ANTHRACENYL)AMINO]-2,4,6-TRIMETHYL-5-SULFOPHENYL]AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]ETHYL]AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-

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

Structure

InChI Key BUXJVBRIWXHBFM-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=C(C(NC5=NC(Cl)=NC(=N5)NCCNC=6N=C(Cl)N=C(N6)NC7=CC(=CC=C7S(=O)(=O)O)S(=O)(=O)O)=C(C(=C4C)S(=O)(=O)O)C)C)=C13)S(=O)(=O)O
InChI
InChI=1/C37H32Cl2N12O14S4/c1-14-27(43-21-13-23(68(60,61)62)26(40)25-24(21)29(52)18-6-4-5-7-19(18)30(25)53)15(2)31(69(63,64)65)16(3)28(14)45-37-49-33(39)47-35(51-37)42-11-10-41-34-46-32(38)48-36(50-34)44-20-12-17(66(54,55)56)8-9-22(20)67(57,58)59/h4-9,12-13,43H,10-11,40H2,1-3H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,41,44,46,48,50)(H2,42,45,47,49,51)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H32Cl2N12O14S4
Molecular Weight 1066.04
AlogP 2.08
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 11.0
Polar Surface Area 428.05
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 94021-16-6
NORMAN SUSDAT
PubChem 168377
CONTENTS