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

Systemtic Name: diethyl-[2-[2-(4-propylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl]azanium; 2,4,6-trinitrophenolate Openeye Name: diethyl-[2-[2-(4-propylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl]ammonium; 2,4,6-trinitrophenolate CAS Name: diethyl-[2-[2-[(4-propylphenyl)thio]-3H-benzimidazol-1-ium-1-yl]ethyl]ammonium; 2,4,6-trinitrophenolate IUPAC Name: diethyl-[2-[2-(4-propylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl]azanium; 2,4,6-trinitrophenolate Traditional Name: diethyl-[2-[2-[(4-propylphenyl)thio]-3H-benzimidazol-1-ium-1-yl]ethyl]ammonium dipicrate Formula: C34H35N9O14S MolecularWeight: 825.7586

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=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

CCCC1=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/C22H29N3S.2C6H3N3O7/c1-4-9-18-12-14-19(15-13-18)26-22-23-20-10-7-8-11-21(20)25(22)17-16-24(5-2)6-3;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8,10-15H,4-6,9,16-17H2,1-3H3;2*1-2,10H