4-oxidanylidene-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]butanoate

Systemtic Name: 4-oxidanylidene-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]butanoate Openeye Name: 4-oxo-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]butanoate CAS Name: 4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepan-1-yl]butanoate IUPAC Name: 4-oxo-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]butanoate Traditional Name: 4-keto-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]butyrate Formula: C15H18F3N3O3 MolecularWeight: 345.31693

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)CCC(=O)[O-])C2=[NH+]C=C(C=C2)C(F)(F)F

Isomeric SMILES

C1CN(CCN(C1)C(=O)CCC(=O)[O-])C2=[NH+]C=C(C=C2)C(F)(F)F

InChI

InChI=1S/C15H18F3N3O3/c16-15(17,18)11-2-3-12(19-10-11)20-6-1-7-21(9-8-20)13(22)4-5-14(23)24/h2-3,10H,1,4-9H2,(H,23,24)