N,N-diethyl-2-(2-methylsulfanylbenzimidazol-1-yl)ethanamine; 2,4,6-trinitrophenol

Systemtic Name: N,N-diethyl-2-(2-methylsulfanylbenzimidazol-1-yl)ethanamine; 2,4,6-trinitrophenol Openeye Name: N,N-diethyl-2-(2-methylsulfanylbenzimidazol-1-yl)ethanamine; picric acid CAS Name: N,N-diethyl-2-[2-(methylthio)-1-benzimidazolyl]ethanamine; 2,4,6-trinitrophenol IUPAC Name: N,N-diethyl-2-(2-methylsulfanylbenzimidazol-1-yl)ethanamine; 2,4,6-trinitrophenol Traditional Name: diethyl-[2-[2-(methylthio)benzimidazol-1-yl]ethyl]amine; picric acid Formula: C26H27N9O14S MolecularWeight: 721.60948

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCN1C2=CC=CC=C2N=C1SC.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=C1SC.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/C14H21N3S.2C6H3N3O7/c1-4-16(5-2)10-11-17-13-9-7-6-8-12(13)15-14(17)18-3;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-9H,4-5,10-11H2,1-3H3;2*1-2,10H