(4-methoxy-3,5-dimethyl-phenyl)-[(3S)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-1-ium-3-yl]methanone

Systemtic Name: (4-methoxy-3,5-dimethyl-phenyl)-[(3S)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-1-ium-3-yl]methanone Openeye Name: (4-methoxy-3,5-dimethyl-phenyl)-[(3S)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-1-ium-3-yl]methanone CAS Name: (4-methoxy-3,5-dimethylphenyl)-[(3S)-1-[[4-(2-pyrimidinyloxy)phenyl]methyl]-3-piperidin-1-iumyl]methanone IUPAC Name: (4-methoxy-3,5-dimethylphenyl)-[(3S)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-1-ium-3-yl]methanone Traditional Name: (4-methoxy-3,5-dimethyl-phenyl)-[(3S)-1-[4-(2-pyrimidyloxy)benzyl]piperidin-1-ium-3-yl]methanone Formula: C26H30N3O3+ MolecularWeight: 432.5347

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1OC)C)C(=O)C2CCC[NH+](C2)CC3=CC=C(C=C3)OC4=NC=CC=N4

Isomeric SMILES

CC1=CC(=CC(=C1OC)C)C(=O)[C@H]2CCC[NH+](C2)CC3=CC=C(C=C3)OC4=NC=CC=N4

InChI

InChI=1S/C26H29N3O3/c1-18-14-22(15-19(2)25(18)31-3)24(30)21-6-4-13-29(17-21)16-20-7-9-23(10-8-20)32-26-27-11-5-12-28-26/h5,7-12,14-15,21H,4,6,13,16-17H2,1-3H3/p+1/t21-/m0/s1