N,N-diethyl-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)ethanamine; 2,4,6-trinitrophenolate

Systemtic Name: N,N-diethyl-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)ethanamine; 2,4,6-trinitrophenolate Openeye Name: N,N-diethyl-2-(2-isopropylsulfanylbenzimidazol-1-yl)ethanamine; 2,4,6-trinitrophenolate CAS Name: N,N-diethyl-2-[2-(propan-2-ylthio)-1-benzimidazolyl]ethanamine; 2,4,6-trinitrophenolate IUPAC Name: N,N-diethyl-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)ethanamine; 2,4,6-trinitrophenolate Traditional Name: diethyl-[2-[2-(isopropylthio)benzimidazol-1-yl]ethyl]amine picrate Formula: C22H27N6O7S- MolecularWeight: 519.55078

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCN1C2=CC=CC=C2N=C1SC(C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCN(CC)CCN1C2=CC=CC=C2N=C1SC(C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H25N3S.C6H3N3O7/c1-5-18(6-2)11-12-19-15-10-8-7-9-14(15)17-16(19)20-13(3)4;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-10,13H,5-6,11-12H2,1-4H3;1-2,10H/p-1