[(3R)-1-[3-(2-methylpyridin-4-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-yl-propanoate; naphthalene-1,5-disulfonic acid

Systemtic Name: [(3R)-1-[3-(2-methylpyridin-4-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-yl-propanoate; naphthalene-1,5-disulfonic acid Openeye Name: [(3R)-1-[3-(2-methyl-4-pyridyl)propyl]quinuclidin-1-ium-3-yl] (2S)-2-phenyl-2-(1-piperidyl)propanoate; naphthalene-1,5-disulfonic acid CAS Name: naphthalene-1,5-disulfonic acid; (2S)-2-phenyl-2-(1-piperidinyl)propanoic acid [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [(3R)-1-[3-(2-methylpyridin-4-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate; naphthalene-1,5-disulfonic acid Traditional Name: naphthalene-1,5-disulfonic acid; (2S)-2-phenyl-2-piperidino-propionic acid [(3R)-1-[3-(2-methyl-4-pyridyl)propyl]quinuclidin-1-ium-3-yl] ester Formula: C40H50N3O8S2+ MolecularWeight: 764.9703

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=CC(=C1)CCC[N+]23CCC(CC2)C(C3)OC(=O)C(C)(C4=CC=CC=C4)N5CCCCC5.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O

Isomeric SMILES

CC1=NC=CC(=C1)CCC[N+]23CCC(CC2)[C@H](C3)OC(=O)[C@](C)(C4=CC=CC=C4)N5CCCCC5.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O

InChI

InChI=1S/C30H42N3O2.C10H8O6S2/c1-24-22-25(13-16-31-24)10-9-19-33-20-14-26(15-21-33)28(23-33)35-29(34)30(2,27-11-5-3-6-12-27)32-17-7-4-8-18-32;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h3,5-6,11-13,16,22,26,28H,4,7-10,14-15,17-21,23H2,1-2H3;1-6H,(H,11,12,13)(H,14,15,16)/q+1;/t26?,28-,30-,33?;/m0./s1