arcaine   

GtoPdb Ligand ID: 4137

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 128.8
Molecular weight 172.14
XLogP -1.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(=NCCCCN=C(N)N)N
Isomeric SMILES NC(=NCCCCN=C(N)N)N
InChI InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)
InChI Key HGMDNMBBCKDWTQ-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
2-{4-[(diaminomethylidene)amino]butyl}guanidine
Database Links
CAS Registry No. 544-05-8 (source: Scifinder)
ChEBI CHEBI:16652
ChEMBL Ligand CHEMBL102740
GtoPdb PubChem SID 178100959
PubChem CID 2227
RCSB PDB Ligand FXQ
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