3,4-dimethyl-2,6-dinitro-N-pentan-3-yl-aniline; 2-(4-methylsulfonyl-2-nitro-phenyl)carbonylcyclohexane-1,3-dione

Systemtic Name: 3,4-dimethyl-2,6-dinitro-N-pentan-3-yl-aniline; 2-(4-methylsulfonyl-2-nitro-phenyl)carbonylcyclohexane-1,3-dione Openeye Name: N-(1-ethylpropyl)-3,4-dimethyl-2,6-dinitro-aniline; 2-(4-methylsulfonyl-2-nitro-benzoyl)cyclohexane-1,3-dione CAS Name: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline; 2-[(4-methylsulfonyl-2-nitrophenyl)-oxomethyl]cyclohexane-1,3-dione IUPAC Name: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline; 2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione Traditional Name: (3,4-dimethyl-2,6-dinitro-phenyl)-(1-ethylpropyl)amine; 2-(4-mesyl-2-nitro-benzoyl)cyclohexane-1,3-quinone Formula: C27H32N4O11S MolecularWeight: 620.62818

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-].CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-]

Isomeric SMILES

CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-].CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-]

InChI

InChI=1S/C14H13NO7S.C13H19N3O4/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h5-7,13H,2-4H2,1H3;7,10,14H,5-6H2,1-4H3