compound 17 [Shechter et al., 1996]   

GtoPdb Ligand ID: 3061

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 15
Topological polar surface area 65.58
Molecular weight 383.25
XLogP 5.12
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES C[N+](CCCCS(=O)(=O)[O-])(CCCCCCCCCc1ccccc1)C
Isomeric SMILES C[N+](CCCCS(=O)(=O)[O-])(CCCCCCCCCc1ccccc1)C
InChI InChI=1S/C21H37NO3S/c1-22(2,19-13-14-20-26(23,24)25)18-12-7-5-3-4-6-9-15-21-16-10-8-11-17-21/h8,10-11,16-17H,3-7,9,12-15,18-20H2,1-2H3
InChI Key MFCJHDHTDIKHEA-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate
Database Links
ChEMBL Ligand CHEMBL87862
GtoPdb PubChem SID 135649799
PubChem CID 10475079
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