N-[4-[[4-(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanamide

Systemtic Name: N-[4-[[4-(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanamide Openeye Name: N-[4-[[4-(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide CAS Name: N-[4-[[4-(3-cyano-4,6-dimethyl-2-pyridin-1-iumyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide IUPAC Name: N-[4-[[4-(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide Traditional Name: N-[4-[[4-(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide Formula: C21H26N5O3S+ MolecularWeight: 428.52784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[NH+]C(=C1C#N)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C)C

Isomeric SMILES

CC1=CC(=[NH+]C(=C1C#N)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C)C

InChI

InChI=1S/C21H25N5O3S/c1-15-13-16(2)23-21(20(15)14-22)25-9-4-10-26(12-11-25)30(28,29)19-7-5-18(6-8-19)24-17(3)27/h5-8,13H,4,9-12H2,1-3H3,(H,24,27)/p+1