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

Systemtic Name: 2-[2-(4-butan-2-ylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl-diethyl-azanium; 2,4,6-trinitrophenolate Openeye Name: diethyl-[2-[2-(4-sec-butylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl]ammonium; 2,4,6-trinitrophenolate CAS Name: 2-[2-[(4-butan-2-ylphenyl)thio]-3H-benzimidazol-1-ium-1-yl]ethyl-diethylammonium; 2,4,6-trinitrophenolate IUPAC Name: 2-[2-(4-butan-2-ylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl-diethylazanium; 2,4,6-trinitrophenolate Traditional Name: diethyl-[2-[2-[(4-sec-butylphenyl)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:

CCC(C)C1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+](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

CCC(C)C1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+](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/c1-5-18(4)19-12-14-20(15-13-19)27-23-24-21-10-8-9-11-22(21)26(23)17-16-25(6-2)7-3;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h8-15,18H,5-7,16-17H2,1-4H3;2*1-2,10H