4-[1-[5-octyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]piperazin-1-ium-1-yl]benzenecarbonitrile

Systemtic Name: 4-[1-[5-octyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]piperazin-1-ium-1-yl]benzenecarbonitrile Openeye Name: 4-[1-(5-octyl-2,4,6-trioxo-hexahydropyrimidin-5-yl)piperazin-1-ium-1-yl]benzonitrile CAS Name: 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)-1-piperazin-1-iumyl]benzonitrile IUPAC Name: 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzonitrile Traditional Name: 4-[1-(2,4,6-triketo-5-octyl-hexahydropyrimidin-5-yl)piperazin-1-ium-1-yl]benzonitrile Formula: C23H32N5O3+ MolecularWeight: 426.53188

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1(C(=O)NC(=O)NC1=O)[N+]2(CCNCC2)C3=CC=C(C=C3)C#N

Isomeric SMILES

CCCCCCCCC1(C(=O)NC(=O)NC1=O)[N+]2(CCNCC2)C3=CC=C(C=C3)C#N

InChI

InChI=1S/C23H31N5O3/c1-2-3-4-5-6-7-12-23(20(29)26-22(31)27-21(23)30)28(15-13-25-14-16-28)19-10-8-18(17-24)9-11-19/h8-11,25H,2-7,12-16H2,1H3,(H-,26,27,29,30,31)/p+1