2-[2-(4-tert-butylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl-diethyl-azanium; 2,4,6-trinitrophenolate

Systemtic Name: 2-[2-(4-tert-butylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl-diethyl-azanium; 2,4,6-trinitrophenolate Openeye Name: 2-[2-(4-tert-butylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl-diethyl-ammonium; 2,4,6-trinitrophenolate CAS Name: 2-[2-[(4-tert-butylphenyl)thio]-3H-benzimidazol-1-ium-1-yl]ethyl-diethylammonium; 2,4,6-trinitrophenolate IUPAC Name: 2-[2-(4-tert-butylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl-diethylazanium; 2,4,6-trinitrophenolate Traditional Name: 2-[2-[(4-tert-butylphenyl)thio]-3H-benzimidazol-1-ium-1-yl]ethyl-diethyl-ammonium dipicrate Formula: C35H37N9O14S MolecularWeight: 839.78518

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CC[N+]1=C(NC2=CC=CC=C21)SC3=CC=C(C=C3)C(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

CC[NH+](CC)CC[N+]1=C(NC2=CC=CC=C21)SC3=CC=C(C=C3)C(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/C23H31N3S.2C6H3N3O7/c1-6-25(7-2)16-17-26-21-11-9-8-10-20(21)24-22(26)27-19-14-12-18(13-15-19)23(3,4)5;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h8-15H,6-7,16-17H2,1-5H3;2*1-2,10H