ethyl 2-pyridin-1-ium-1-ylethanoate; hydrogen sulfate; nitrobenzene

Systemtic Name: ethyl 2-pyridin-1-ium-1-ylethanoate; hydrogen sulfate; nitrobenzene Openeye Name: ethyl 2-pyridin-1-ium-1-ylacetate; hydrogen sulfate; nitrobenzene CAS Name: hydrogen sulfate; nitrobenzene; 2-(1-pyridin-1-iumyl)acetic acid ethyl ester IUPAC Name: ethyl 2-pyridin-1-ium-1-ylacetate; hydrogen sulfate; nitrobenzene Traditional Name: nitrobenzene; 2-pyridin-1-ium-1-ylacetic acid ethyl ester; bisulfate Formula: C15H18N2O8S MolecularWeight: 386.37702

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H12NO2.C6H5NO2.H2O4S/c1-2-12-9(11)8-10-6-4-3-5-7-10;8-7(9)6-4-2-1-3-5-6;1-5(2,3)4/h3-7H,2,8H2,1H3;1-5H;(H2,1,2,3,4)/q+1;;/p-1