2-(2,4-dinitrophenyl)sulfanyl-4,5,6,7-tetrahydro-1H-1,3-diazepin-3-ium

Systemtic Name: 2-(2,4-dinitrophenyl)sulfanyl-4,5,6,7-tetrahydro-1H-1,3-diazepin-3-ium Openeye Name: 2-(2,4-dinitrophenyl)sulfanyl-4,5,6,7-tetrahydro-1H-1,3-diazepin-3-ium CAS Name: 2-[(2,4-dinitrophenyl)thio]-4,5,6,7-tetrahydro-1H-1,3-diazepin-3-ium IUPAC Name: 2-(2,4-dinitrophenyl)sulfanyl-4,5,6,7-tetrahydro-1H-1,3-diazepin-3-ium Traditional Name: 2-[(2,4-dinitrophenyl)thio]-4,5,6,7-tetrahydro-1H-1,3-diazepin-3-ium Formula: C11H13N4O4S+ MolecularWeight: 297.31032

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+]=C(NC1)SC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1CC[NH+]=C(NC1)SC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C11H12N4O4S/c16-14(17)8-3-4-10(9(7-8)15(18)19)20-11-12-5-1-2-6-13-11/h3-4,7H,1-2,5-6H2,(H,12,13)/p+1