(3S)-1-[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]piperidine-3-carboxylate

Systemtic Name: (3S)-1-[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]piperidine-3-carboxylate Openeye Name: (3S)-1-[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]piperidine-3-carboxylate CAS Name: (3S)-1-[2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-4-quinazolin-3-iumyl]-3-piperidinecarboxylate IUPAC Name: (3S)-1-[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]piperidine-3-carboxylate Traditional Name: (3S)-1-[2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]quinazolin-3-ium-4-yl]nipecotate Formula: C23H28N7O2+ MolecularWeight: 434.51412

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C2=[NH+]C(=NC3=CC=CC=C32)C[NH+]4CCN(CC4)C5=NC=CC=N5)C(=O)[O-]

Isomeric SMILES

C1C[C@@H](CN(C1)C2=[NH+]C(=NC3=CC=CC=C32)C[NH+]4CCN(CC4)C5=NC=CC=N5)C(=O)[O-]

InChI

InChI=1S/C23H27N7O2/c31-22(32)17-5-3-10-30(15-17)21-18-6-1-2-7-19(18)26-20(27-21)16-28-11-13-29(14-12-28)23-24-8-4-9-25-23/h1-2,4,6-9,17H,3,5,10-16H2,(H,31,32)/p+1/t17-/m0/s1