4-[5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-1-ium-2-yl]-1,4-oxazepane

Systemtic Name: 4-[5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-1-ium-2-yl]-1,4-oxazepane Openeye Name: 4-[5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-1-ium-2-yl]-1,4-oxazepane CAS Name: 4-[5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-1-iumyl]-1,4-oxazepane IUPAC Name: 4-[5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-1-ium-2-yl]-1,4-oxazepane Traditional Name: 4-[5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-1-ium-2-yl]-1,4-oxazepane Formula: C21H25N4O2+ MolecularWeight: 365.4488

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCOC1)C2=[NH+]C=C(C=C2)C3=NC(=NO3)CCCC4=CC=CC=C4

Isomeric SMILES

C1CN(CCOC1)C2=[NH+]C=C(C=C2)C3=NC(=NO3)CCCC4=CC=CC=C4

InChI

InChI=1S/C21H24N4O2/c1-2-6-17(7-3-1)8-4-9-19-23-21(27-24-19)18-10-11-20(22-16-18)25-12-5-14-26-15-13-25/h1-3,6-7,10-11,16H,4-5,8-9,12-15H2/p+1