1-[1-(3-methylbut-2-enyl)pyridin-1-ium-3-yl]ethanone; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: 1-[1-(3-methylbut-2-enyl)pyridin-1-ium-3-yl]ethanone; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: 1-[1-(3-methylbut-2-enyl)pyridin-1-ium-3-yl]ethanone citrate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylate; 1-[1-(3-methylbut-2-enyl)-3-pyridin-1-iumyl]ethanone IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylate; 1-[1-(3-methylbut-2-enyl)pyridin-1-ium-3-yl]ethanone Traditional Name: 1-[1-(3-methylbut-2-enyl)pyridin-1-ium-3-yl]ethanone citrate Formula: C18H21NO8-2 MolecularWeight: 379.36124

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H16NO.C6H8O7/c1-10(2)6-8-13-7-4-5-12(9-13)11(3)14;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,9H,8H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q+1;/p-3