3-[1-(1,1-dideuterio-2-deuteriooxy-2-oxidanylidene-ethyl)pyridin-1-ium-2-yl]butanoate

Systemtic Name: 3-[1-(1,1-dideuterio-2-deuteriooxy-2-oxidanylidene-ethyl)pyridin-1-ium-2-yl]butanoate Openeye Name: 3-[1-(1,1-dideuterio-2-deuteriooxy-2-oxo-ethyl)pyridin-1-ium-2-yl]butanoate CAS Name: 3-[1-(1,1-dideuterio-2-deuteriooxy-2-oxoethyl)-2-pyridin-1-iumyl]butanoate IUPAC Name: 3-[1-(1,1-dideuterio-2-deuteriooxy-2-oxoethyl)pyridin-1-ium-2-yl]butanoate Traditional Name: 3-[1-(1,1-dideuterio-2-deuteriooxy-2-keto-ethyl)pyridin-1-ium-2-yl]butyrate Formula: C11H13NO4 MolecularWeight: 226.243705

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)[O-])C1=CC=CC=[N+]1CC(=O)O

Isomeric SMILES

[2H]C([2H])(C(=O)O[2H])[N+]1=CC=CC=C1C(C)CC(=O)[O-]

InChI

InChI=1S/C11H13NO4/c1-8(6-10(13)14)9-4-2-3-5-12(9)7-11(15)16/h2-5,8H,6-7H2,1H3,(H-,13,14,15,16)/i7D2/hD