2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-ethanamide

Systemtic Name: 2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-ethanamide Openeye Name: 2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-acetamide CAS Name: 2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]-N-(5-spiro[1,3-benzodioxole-2,1'-cyclohexane]yl)acetamide IUPAC Name: 2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide Traditional Name: 2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-acetamide Formula: C22H28N5O3+ MolecularWeight: 410.48942

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2(CC1)OC3=C(O2)C=C(C=C3)NC(=O)C[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

C1CCC2(CC1)OC3=C(O2)C=C(C=C3)NC(=O)C[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C22H27N5O3/c28-20(16-26-11-13-27(14-12-26)21-23-9-4-10-24-21)25-17-5-6-18-19(15-17)30-22(29-18)7-2-1-3-8-22/h4-6,9-10,15H,1-3,7-8,11-14,16H2,(H,25,28)/p+1