1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidene-pyridine-3-carbonitrile

Systemtic Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidene-pyridine-3-carbonitrile Openeye Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4,6-dimethyl-2-thioxo-pyridine-3-carbonitrile CAS Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-4,6-dimethyl-2-sulfanylidene-3-pyridinecarbonitrile IUPAC Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile Traditional Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4,6-dimethyl-2-thioxo-nicotinonitrile Formula: C22H27N4O4S2+ MolecularWeight: 475.60418

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=S)N1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4)C#N)C

Isomeric SMILES

CC1=CC(=C(C(=S)N1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4)C#N)C

InChI

InChI=1S/C22H26N4O4S2/c1-16-12-17(2)26(22(31)19(16)14-23)15-24-6-8-25(9-7-24)32(27,28)18-4-5-20-21(13-18)30-11-3-10-29-20/h4-5,12-13H,3,6-11,15H2,1-2H3/p+1