2-azanyl-5-nitro-benzenesulfonate; 3,3-dimethyl-1-(1-phenacyl-1,2,4-triazol-4-ium-4-yl)butan-2-one

Systemtic Name: 2-azanyl-5-nitro-benzenesulfonate; 3,3-dimethyl-1-(1-phenacyl-1,2,4-triazol-4-ium-4-yl)butan-2-one Openeye Name: 2-amino-5-nitro-benzenesulfonate; 3,3-dimethyl-1-(1-phenacyl-1,2,4-triazol-4-ium-4-yl)butan-2-one CAS Name: 2-amino-5-nitrobenzenesulfonate; 3,3-dimethyl-1-(1-phenacyl-1,2,4-triazol-4-ium-4-yl)-2-butanone IUPAC Name: 2-amino-5-nitrobenzenesulfonate; 3,3-dimethyl-1-(1-phenacyl-1,2,4-triazol-4-ium-4-yl)butan-2-one Traditional Name: 2-amino-5-nitro-besylate; 3,3-dimethyl-1-(1-phenacyl-1,2,4-triazol-4-ium-4-yl)butan-2-one Formula: C22H25N5O7S MolecularWeight: 503.5282

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)C[N+]1=CN(N=C1)CC(=O)C2=CC=CC=C2.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])N

Isomeric SMILES

CC(C)(C)C(=O)C[N+]1=CN(N=C1)CC(=O)C2=CC=CC=C2.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])N

InChI

InChI=1S/C16H20N3O2.C6H6N2O5S/c1-16(2,3)15(21)10-18-11-17-19(12-18)9-14(20)13-7-5-4-6-8-13;7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h4-8,11-12H,9-10H2,1-3H3;1-3H,7H2,(H,11,12,13)/q+1;/p-1