N,N-diethyl-2-[2-(phenylmethylsulfanyl)benzimidazol-1-yl]ethanamine; 2,4,6-trinitrophenolate

Systemtic Name: N,N-diethyl-2-[2-(phenylmethylsulfanyl)benzimidazol-1-yl]ethanamine; 2,4,6-trinitrophenolate Openeye Name: 2-(2-benzylsulfanylbenzimidazol-1-yl)-N,N-diethyl-ethanamine; 2,4,6-trinitrophenolate CAS Name: N,N-diethyl-2-[2-(phenylmethylthio)-1-benzimidazolyl]ethanamine; 2,4,6-trinitrophenolate IUPAC Name: 2-(2-benzylsulfanylbenzimidazol-1-yl)-N,N-diethylethanamine; 2,4,6-trinitrophenolate Traditional Name: 2-[2-(benzylthio)benzimidazol-1-yl]ethyl-diethyl-amine picrate Formula: C26H27N6O7S- MolecularWeight: 567.59358

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCN1C2=CC=CC=C2N=C1SCC3=CC=CC=C3.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCN(CC)CCN1C2=CC=CC=C2N=C1SCC3=CC=CC=C3.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H25N3S.C6H3N3O7/c1-3-22(4-2)14-15-23-19-13-9-8-12-18(19)21-20(23)24-16-17-10-6-5-7-11-17;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-13H,3-4,14-16H2,1-2H3;1-2,10H/p-1