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

Systemtic Name: 2-[2-(2-diethylaminoethylsulfanyl)benzimidazol-1-yl]-N,N-diethyl-ethanamine; 2,4,6-trinitrophenol Openeye Name: 2-[2-(2-diethylaminoethylsulfanyl)benzimidazol-1-yl]-N,N-diethyl-ethanamine; picric acid CAS Name: 2-[2-(2-diethylaminoethylthio)-1-benzimidazolyl]-N,N-diethylethanamine; 2,4,6-trinitrophenol IUPAC Name: 2-[2-(2-diethylaminoethylsulfanyl)benzimidazol-1-yl]-N,N-diethylethanamine; 2,4,6-trinitrophenol Traditional Name: 2-[[1-(2-diethylaminoethyl)benzimidazol-2-yl]thio]ethyl-diethyl-amine; picric acid Formula: C37H41N13O21S MolecularWeight: 1035.86094

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCN1C2=CC=CC=C2N=C1SCCN(CC)CC.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCN(CC)CCN1C2=CC=CC=C2N=C1SCCN(CC)CC.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C19H32N4S.3C6H3N3O7/c1-5-21(6-2)13-14-23-18-12-10-9-11-17(18)20-19(23)24-16-15-22(7-3)8-4;3*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9-12H,5-8,13-16H2,1-4H3;3*1-2,10H