3-[(3R)-1-[(4-methoxy-2,3-dimethyl-phenyl)methyl]piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

Systemtic Name: 3-[(3R)-1-[(4-methoxy-2,3-dimethyl-phenyl)methyl]piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one Openeye Name: 3-[(3R)-1-[(4-methoxy-2,3-dimethyl-phenyl)methyl]piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one CAS Name: 3-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-piperidin-1-iumyl]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-1-propanone IUPAC Name: 3-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one Traditional Name: 3-[(3R)-1-(4-methoxy-2,3-dimethyl-benzyl)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:

CC1=C(C=CC(=C1C)OC)C[NH+]2CCCC(C2)CCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CC1=C(C=CC(=C1C)OC)C[NH+]2CCC[C@@H](C2)CCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C27H38N4O2/c1-21-22(2)25(33-3)11-10-24(21)20-29-14-6-7-23(19-29)9-12-27(32)31-17-15-30(16-18-31)26-8-4-5-13-28-26/h4-5,8,10-11,13,23H,6-7,9,12,14-20H2,1-3H3/p+2/t23-/m1/s1