hemicholinium mustard   

GtoPdb Ligand ID: 5502

Abbreviated name: HCM
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 65.4
Molecular weight 568.06
XLogP 3.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES BrCCN1CCOC(C1)(O)c1ccc(cc1)c1ccc(cc1)C1(O)OCCN(C1)CCBr
Isomeric SMILES BrCCN1CCOC(C1)(O)c1ccc(cc1)c1ccc(cc1)C1(O)OCCN(C1)CCBr
InChI InChI=1S/C24H30Br2N2O4/c25-9-11-27-13-15-31-23(29,17-27)21-5-1-19(2-6-21)20-3-7-22(8-4-20)24(30)18-28(12-10-26)14-16-32-24/h1-8,29-30H,9-18H2
InChI Key DEHLWSSPVQFNBM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-(2-bromoethyl)-2-(4-{4-[4-(2-bromoethyl)-2-hydroxymorpholin-2-yl]phenyl}phenyl)morpholin-2-ol
Database Links
CAS Registry No. 83291-91-2
ChEMBL Ligand CHEMBL10936
GtoPdb PubChem SID 178102148
PubChem CID 196143
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