sodium 2-[(6-imidazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-1-benzothiophene-6-carboxylate trihydrate

Systemtic Name: sodium 2-[(6-imidazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-1-benzothiophene-6-carboxylate trihydrate Openeye Name: sodium 2-[(6-imidazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]benzothiophene-6-carboxylate trihydrate CAS Name: sodium 2-[[6-(1-imidazolyl)-1-cyclohexa-1,5-dienyl]methyl]-1-benzothiophene-6-carboxylate trihydrate IUPAC Name: sodium 2-[(6-imidazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-1-benzothiophene-6-carboxylate trihydrate Traditional Name: sodium 2-[(6-imidazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]benzothiophene-6-carboxylate trihydrate Formula: C19H21N2NaO5S MolecularWeight: 412.43521

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Descriptors Computed from Structure

Canonical SMILES:

C1CC=C(C(=C1)CC2=CC3=C(S2)C=C(C=C3)C(=O)[O-])N4C=CN=C4.O.O.O.[Na+]

Isomeric SMILES

C1CC=C(C(=C1)CC2=CC3=C(S2)C=C(C=C3)C(=O)[O-])N4C=CN=C4.O.O.O.[Na+]

InChI

InChI=1S/C19H16N2O2S.Na.3H2O/c22-19(23)15-6-5-14-10-16(24-18(14)11-15)9-13-3-1-2-4-17(13)21-8-7-20-12-21;;;;/h3-8,10-12H,1-2,9H2,(H,22,23);;3*1H2/q;+1;;;/p-1