2-[1,6-dimethyl-3-nitro-2-oxidanylidene-4-(thiophen-3-ylmethyl)pyridin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[1,6-dimethyl-3-nitro-2-oxidanylidene-4-(thiophen-3-ylmethyl)pyridin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[1,6-dimethyl-3-nitro-2-oxo-4-(3-thienylmethyl)pyridin-1-ium-1-yl]acetic acid CAS Name: 2-[1,6-dimethyl-3-nitro-2-oxo-4-(3-thiophenylmethyl)-1-pyridin-1-iumyl]acetic acid IUPAC Name: 2-[1,6-dimethyl-3-nitro-2-oxo-4-(thiophen-3-ylmethyl)pyridin-1-ium-1-yl]acetic acid Traditional Name: 2-[2-keto-1,6-dimethyl-3-nitro-4-(3-thenyl)pyridin-1-ium-1-yl]acetic acid Formula: C14H15N2O5S+ MolecularWeight: 323.3443

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=O)[N+]1(C)CC(=O)O)[N+](=O)[O-])CC2=CSC=C2

Isomeric SMILES

CC1=CC(=C(C(=O)[N+]1(C)CC(=O)O)[N+](=O)[O-])CC2=CSC=C2

InChI

InChI=1S/C14H14N2O5S/c1-9-5-11(6-10-3-4-22-8-10)13(15(20)21)14(19)16(9,2)7-12(17)18/h3-5,8H,6-7H2,1-2H3/p+1