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

Systemtic Name: diethyl-[2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl]azanium; 2,4,6-trinitrophenolate Openeye Name: diethyl-[2-[2-(4-isobutylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl]ammonium; 2,4,6-trinitrophenolate CAS Name: diethyl-[2-[2-[[4-(2-methylpropyl)phenyl]thio]-3H-benzimidazol-1-ium-1-yl]ethyl]ammonium; 2,4,6-trinitrophenolate IUPAC Name: diethyl-[2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl]azanium; 2,4,6-trinitrophenolate Traditional Name: diethyl-[2-[2-[(4-isobutylphenyl)thio]-3H-benzimidazol-1-ium-1-yl]ethyl]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)CC(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)CC(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/c1-5-25(6-2)15-16-26-22-10-8-7-9-21(22)24-23(26)27-20-13-11-19(12-14-20)17-18(3)4;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-14,18H,5-6,15-17H2,1-4H3;2*1-2,10H