5-nitro-4-pentyl-2-(phenylcarbonyl)-6-propan-2-yl-pyridine-3-sulfonic acid; 2-phenylethanenitrile

Systemtic Name: 5-nitro-4-pentyl-2-(phenylcarbonyl)-6-propan-2-yl-pyridine-3-sulfonic acid; 2-phenylethanenitrile Openeye Name: 2-benzoyl-6-isopropyl-5-nitro-4-pentyl-pyridine-3-sulfonic acid; 2-phenylacetonitrile CAS Name: 2-benzoyl-5-nitro-4-pentyl-6-propan-2-yl-3-pyridinesulfonic acid; 2-phenylacetonitrile IUPAC Name: 2-benzoyl-5-nitro-4-pentyl-6-propan-2-ylpyridine-3-sulfonic acid; 2-phenylacetonitrile Traditional Name: 4-amyl-2-benzoyl-6-isopropyl-5-nitro-pyridine-3-sulfonic acid; 2-phenylacetonitrile Formula: C28H31N3O6S MolecularWeight: 537.62724

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=C(C(=NC(=C1S(=O)(=O)O)C(=O)C2=CC=CC=C2)C(C)C)[N+](=O)[O-].C1=CC=C(C=C1)CC#N

Isomeric SMILES

CCCCCC1=C(C(=NC(=C1S(=O)(=O)O)C(=O)C2=CC=CC=C2)C(C)C)[N+](=O)[O-].C1=CC=C(C=C1)CC#N

InChI

InChI=1S/C20H24N2O6S.C8H7N/c1-4-5-7-12-15-18(22(24)25)16(13(2)3)21-17(20(15)29(26,27)28)19(23)14-10-8-6-9-11-14;9-7-6-8-4-2-1-3-5-8/h6,8-11,13H,4-5,7,12H2,1-3H3,(H,26,27,28);1-5H,6H2