2-(1-decyl-4-pyridin-4-yl-piperazin-1-ium-1-yl)ethanoate hydrate

Systemtic Name: 2-(1-decyl-4-pyridin-4-yl-piperazin-1-ium-1-yl)ethanoate hydrate Openeye Name: 2-[1-decyl-4-(4-pyridyl)piperazin-1-ium-1-yl]acetate hydrate CAS Name: 2-(1-decyl-4-pyridin-4-yl-1-piperazin-1-iumyl)acetate hydrate IUPAC Name: 2-(1-decyl-4-pyridin-4-ylpiperazin-1-ium-1-yl)acetate hydrate Traditional Name: 2-[1-decyl-4-(4-pyridyl)piperazin-1-ium-1-yl]acetate hydrate Formula: C21H37N3O3 MolecularWeight: 379.53678

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC[N+]1(CCN(CC1)C2=CC=NC=C2)CC(=O)[O-].O

Isomeric SMILES

CCCCCCCCCC[N+]1(CCN(CC1)C2=CC=NC=C2)CC(=O)[O-].O

InChI

InChI=1S/C21H35N3O2.H2O/c1-2-3-4-5-6-7-8-9-16-24(19-21(25)26)17-14-23(15-18-24)20-10-12-22-13-11-20;/h10-13H,2-9,14-19H2,1H3;1H2