N,N-diethyl-2-[2-(4-propan-2-ylphenyl)sulfanylbenzimidazol-1-yl]ethanamine; 2,4,6-trinitrophenol

Systemtic Name: N,N-diethyl-2-[2-(4-propan-2-ylphenyl)sulfanylbenzimidazol-1-yl]ethanamine; 2,4,6-trinitrophenol Openeye Name: N,N-diethyl-2-[2-(4-isopropylphenyl)sulfanylbenzimidazol-1-yl]ethanamine; picric acid CAS Name: N,N-diethyl-2-[2-[(4-propan-2-ylphenyl)thio]-1-benzimidazolyl]ethanamine; 2,4,6-trinitrophenol IUPAC Name: N,N-diethyl-2-[2-(4-propan-2-ylphenyl)sulfanylbenzimidazol-1-yl]ethanamine; 2,4,6-trinitrophenol Traditional Name: diethyl-[2-[2-(p-cumenylthio)benzimidazol-1-yl]ethyl]amine; picric acid Formula: C34H35N9O14S MolecularWeight: 825.7586

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCN1C2=CC=CC=C2N=C1SC3=CC=C(C=C3)C(C)C.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=C1SC3=CC=C(C=C3)C(C)C.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/C22H29N3S.2C6H3N3O7/c1-5-24(6-2)15-16-25-21-10-8-7-9-20(21)23-22(25)26-19-13-11-18(12-14-19)17(3)4;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-14,17H,5-6,15-16H2,1-4H3;2*1-2,10H