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

Systemtic Name: N,N-diethyl-2-[2-(2-piperidin-1-ylethylsulfanyl)benzimidazol-1-yl]ethanamine; 2,4,6-trinitrophenol Openeye Name: N,N-diethyl-2-[2-[2-(1-piperidyl)ethylsulfanyl]benzimidazol-1-yl]ethanamine; picric acid CAS Name: N,N-diethyl-2-[2-[2-(1-piperidinyl)ethylthio]-1-benzimidazolyl]ethanamine; 2,4,6-trinitrophenol IUPAC Name: N,N-diethyl-2-[2-(2-piperidin-1-ylethylsulfanyl)benzimidazol-1-yl]ethanamine; 2,4,6-trinitrophenol Traditional Name: diethyl-[2-[2-(2-piperidinoethylthio)benzimidazol-1-yl]ethyl]amine; picric acid Formula: C38H41N13O21S MolecularWeight: 1047.87164

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCN1C2=CC=CC=C2N=C1SCCN3CCCCC3.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=C1SCCN3CCCCC3.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/C20H32N4S.3C6H3N3O7/c1-3-22(4-2)14-15-24-19-11-7-6-10-18(19)21-20(24)25-17-16-23-12-8-5-9-13-23;3*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3;3*1-2,10H