disodium 4-[(phenylmethyl)-[3-(2-sulfanidylimidazol-1-yl)phenyl]amino]butanoate

Systemtic Name: disodium 4-[(phenylmethyl)-[3-(2-sulfanidylimidazol-1-yl)phenyl]amino]butanoate Openeye Name: disodium 4-[N-benzyl-3-(2-sulfidoimidazol-1-yl)anilino]butanoate CAS Name: disodium 4-[N-(phenylmethyl)-3-(2-sulfido-1-imidazolyl)anilino]butanoate IUPAC Name: disodium 4-[N-benzyl-3-(2-sulfidoimidazol-1-yl)anilino]butanoate Traditional Name: disodium 4-[N-benzyl-3-(2-sulfidoimidazol-1-yl)anilino]butyrate Formula: C20H19N3Na2O2S MolecularWeight: 411.4283

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN(CCCC(=O)[O-])C2=CC=CC(=C2)N3C=CN=C3[S-].[Na+].[Na+]

Isomeric SMILES

C1=CC=C(C=C1)CN(CCCC(=O)[O-])C2=CC=CC(=C2)N3C=CN=C3[S-].[Na+].[Na+]

InChI

InChI=1S/C20H21N3O2S.2Na/c24-19(25)10-5-12-22(15-16-6-2-1-3-7-16)17-8-4-9-18(14-17)23-13-11-21-20(23)26;;/h1-4,6-9,11,13-14H,5,10,12,15H2,(H,21,26)(H,24,25);;/q;2*+1/p-2