D-GLUCONIC ACID, COMPD. WITH N1,N14-BIS(4-CHLOROPHENYL)-3,12-DIIMINO-2,4,11,13-TETRAAZATETRADECANEDIIMIDAMIDE (2:1)

/static/temp/default.svg Search structure
Keyword(s): Human Neurotoxin
Molecule Category Free-form
EPA CompTox DTXSID5034519

Structure

InChI Key YZIYKJHYYHPJIB-UUPCJSQJSA-N
Smiles OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1
InChI
InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H54Cl2N10O14
Molecular Weight 896.32
AlogP -2.81
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 22.0
Number of Rotational Bond 19.0
Polar Surface Area 444.48
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 18472-51-0
NORMAN SUSDAT
CONTENTS