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

Systemtic Name: 2-[2-(4-butylphenyl)sulfanylbenzimidazol-1-yl]-N,N-diethyl-ethanamine; 2,4,6-trinitrophenol Openeye Name: 2-[2-(4-butylphenyl)sulfanylbenzimidazol-1-yl]-N,N-diethyl-ethanamine; picric acid CAS Name: 2-[2-[(4-butylphenyl)thio]-1-benzimidazolyl]-N,N-diethylethanamine; 2,4,6-trinitrophenol IUPAC Name: 2-[2-(4-butylphenyl)sulfanylbenzimidazol-1-yl]-N,N-diethylethanamine; 2,4,6-trinitrophenol Traditional Name: 2-[2-[(4-butylphenyl)thio]benzimidazol-1-yl]ethyl-diethyl-amine; picric acid Formula: C35H37N9O14S MolecularWeight: 839.78518

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)SC2=NC3=CC=CC=C3N2CCN(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-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)SC2=NC3=CC=CC=C3N2CCN(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-]

InChI

InChI=1S/C23H31N3S.2C6H3N3O7/c1-4-7-10-19-13-15-20(16-14-19)27-23-24-21-11-8-9-12-22(21)26(23)18-17-25(5-2)6-3;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h8-9,11-16H,4-7,10,17-18H2,1-3H3;2*1-2,10H