N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C25H32N5O4S+ MolecularWeight: 498.61768

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC3=C(N(N(C3=O)C4=CC=CC=C4)C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC3=C(N(N(C3=O)C4=CC=CC=C4)C)C

InChI

InChI=1S/C25H31N5O4S/c1-19-10-12-22(13-11-19)35(33,34)29-15-7-14-28(16-17-29)18-23(31)26-24-20(2)27(3)30(25(24)32)21-8-5-4-6-9-21/h4-6,8-13H,7,14-18H2,1-3H3,(H,26,31)/p+1