3-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

Systemtic Name: 3-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one Openeye Name: 3-[(3R)-1-[(4-isopropoxyphenyl)methyl]piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one CAS Name: 3-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-piperidin-1-iumyl]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-1-propanone IUPAC Name: 3-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one Traditional Name: 3-[(3R)-1-(4-isopropoxybenzyl)piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazino)propan-1-one Formula: C27H40N4O2+2 MolecularWeight: 452.6321

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC1=CC=C(C=C1)C[NH+]2CCCC(C2)CCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CC(C)OC1=CC=C(C=C1)C[NH+]2CCC[C@@H](C2)CCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C27H38N4O2/c1-22(2)33-25-11-8-24(9-12-25)21-29-15-5-6-23(20-29)10-13-27(32)31-18-16-30(17-19-31)26-7-3-4-14-28-26/h3-4,7-9,11-12,14,22-23H,5-6,10,13,15-21H2,1-2H3/p+2/t23-/m1/s1