2-[2-[(E)-2-(dimethylamino)ethenyl]-5-nitro-imidazol-1-yl]ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-[2-[(E)-2-(dimethylamino)ethenyl]-5-nitro-imidazol-1-yl]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[2-[(E)-2-(dimethylamino)vinyl]-5-nitro-imidazol-1-yl]ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[2-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1-imidazolyl]ethyl ester IUPAC Name: 2-[2-[(E)-2-(dimethylamino)ethenyl]-5-nitroimidazol-1-yl]ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[2-[(E)-2-(dimethylamino)vinyl]-5-nitro-imidazol-1-yl]ethyl ester Formula: C16H20N4O5S MolecularWeight: 380.4188

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C(=CN=C2C=CN(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C(=CN=C2/C=C/N(C)C)[N+](=O)[O-]

InChI

InChI=1S/C16H20N4O5S/c1-13-4-6-14(7-5-13)26(23,24)25-11-10-19-15(8-9-18(2)3)17-12-16(19)20(21)22/h4-9,12H,10-11H2,1-3H3/b9-8+