2-(4-ethoxyphenyl)sulfanyl-3-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium; 2,4,6-trinitrophenolate

Systemtic Name: 2-(4-ethoxyphenyl)sulfanyl-3-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium; 2,4,6-trinitrophenolate Openeye Name: 2-(4-ethoxyphenyl)sulfanyl-3-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium; 2,4,6-trinitrophenolate CAS Name: 2-[(4-ethoxyphenyl)thio]-3-[2-(1-pyrrolidin-1-iumyl)ethyl]-1H-benzimidazol-3-ium; 2,4,6-trinitrophenolate IUPAC Name: 2-(4-ethoxyphenyl)sulfanyl-3-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium; 2,4,6-trinitrophenolate Traditional Name: 2-(p-phenetylthio)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dipicrate Formula: C33H31N9O15S MolecularWeight: 825.71554

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+]4CCCC4.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

CCOC1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+]4CCCC4.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/C21H25N3OS.2C6H3N3O7/c1-2-25-17-9-11-18(12-10-17)26-21-22-19-7-3-4-8-20(19)24(21)16-15-23-13-5-6-14-23;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4,7-12H,2,5-6,13-16H2,1H3;2*1-2,10H