3-[(3R)-1-[(4-methoxy-2,5-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-2,5-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-2,5-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-2,5-dimethylphenyl)methyl]-3-piperidin-1-iumyl]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-1-propanone IUPAC Name: 3-[(3R)-1-[(4-methoxy-2,5-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-2,5-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=CC(=C(C=C1C[NH+]2CCCC(C2)CCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)C)OC

Isomeric SMILES

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

InChI

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