2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methyl-ethanamide

Systemtic Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methyl-ethanamide Openeye Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methyl-acetamide CAS Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazine-1,4-diiumyl]-N-(1-cyanocyclohexyl)-N-methylacetamide IUPAC Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide Traditional Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methyl-acetamide Formula: C22H31N5OS+2 MolecularWeight: 413.57944

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Descriptors Computed from Structure

Canonical SMILES:

CN(C(=O)C[NH+]1CC[NH+](CC1)CC2=NC3=CC=CC=C3S2)C4(CCCCC4)C#N

Isomeric SMILES

CN(C(=O)C[NH+]1CC[NH+](CC1)CC2=NC3=CC=CC=C3S2)C4(CCCCC4)C#N

InChI

InChI=1S/C22H29N5OS/c1-25(22(17-23)9-5-2-6-10-22)21(28)16-27-13-11-26(12-14-27)15-20-24-18-7-3-4-8-19(18)29-20/h3-4,7-8H,2,5-6,9-16H2,1H3/p+2