6,7-diethyl-1,4-benzodithiin-1-ium; 2,4,6-trinitrophenolate

Systemtic Name: 6,7-diethyl-1,4-benzodithiin-1-ium; 2,4,6-trinitrophenolate Openeye Name: 6,7-diethyl-1,4-benzodithiin-1-ium; 2,4,6-trinitrophenolate CAS Name: 6,7-diethyl-1,4-benzodithiin-1-ium; 2,4,6-trinitrophenolate IUPAC Name: 6,7-diethyl-1,4-benzodithiin-1-ium; 2,4,6-trinitrophenolate Traditional Name: 6,7-diethyl-1,4-benzodithiin-1-ium picrate Formula: C18H17N3O7S2 MolecularWeight: 451.47348

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1CC)SC=C[SH+]2.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCC1=CC2=C(C=C1CC)SC=C[SH+]2.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H14S2.C6H3N3O7/c1-3-9-7-11-12(8-10(9)4-2)14-6-5-13-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-8H,3-4H2,1-2H3;1-2,10H