ethyl 2-[1-(2-diethylaminoethyl)benzimidazol-2-yl]sulfanylethanoate; 2,4,6-trinitrophenolate

Systemtic Name: ethyl 2-[1-(2-diethylaminoethyl)benzimidazol-2-yl]sulfanylethanoate; 2,4,6-trinitrophenolate Openeye Name: ethyl 2-[1-(2-diethylaminoethyl)benzimidazol-2-yl]sulfanylacetate; 2,4,6-trinitrophenolate CAS Name: 2-[[1-(2-diethylaminoethyl)-2-benzimidazolyl]thio]acetic acid ethyl ester; 2,4,6-trinitrophenolate IUPAC Name: ethyl 2-[1-(2-diethylaminoethyl)benzimidazol-2-yl]sulfanylacetate; 2,4,6-trinitrophenolate Traditional Name: 2-[[1-(2-diethylaminoethyl)benzimidazol-2-yl]thio]acetic acid ethyl ester picrate Formula: C23H27N6O9S- MolecularWeight: 563.56028

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCN1C2=CC=CC=C2N=C1SCC(=O)OCC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCN(CC)CCN1C2=CC=CC=C2N=C1SCC(=O)OCC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H25N3O2S.C6H3N3O7/c1-4-19(5-2)11-12-20-15-10-8-7-9-14(15)18-17(20)23-13-16(21)22-6-3;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-10H,4-6,11-13H2,1-3H3;1-2,10H/p-1