3-(1-phenylethyl)imidazole-4-carboxylate sulfate hydrate

Systemtic Name: 3-(1-phenylethyl)imidazole-4-carboxylate sulfate hydrate Openeye Name: 3-(1-phenylethyl)imidazole-4-carboxylate sulfate hydrate CAS Name: 3-(1-phenylethyl)-4-imidazolecarboxylate sulfate hydrate IUPAC Name: 3-(1-phenylethyl)imidazole-4-carboxylate sulfate hydrate Traditional Name: 3-(1-phenylethyl)imidazole-4-carboxylate sulfate hydrate Formula: C12H13N2O7S-3 MolecularWeight: 329.30582

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)N2C=NC=C2C(=O)[O-].O.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CC(C1=CC=CC=C1)N2C=NC=C2C(=O)[O-].O.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/C12H12N2O2.H2O4S.H2O/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16;1-5(2,3)4;/h2-9H,1H3,(H,15,16);(H2,1,2,3,4);1H2/p-3