(2S,3S)-2-[[4-[4-[[1-[3-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-4-yl]methyl]phenyl]phenyl]methyl]-3-(phenylmethyl)butanedioic acid

Systemtic Name: (2S,3S)-2-[[4-[4-[[1-[3-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-4-yl]methyl]phenyl]phenyl]methyl]-3-(phenylmethyl)butanedioic acid Openeye Name: (2S,3S)-2-[[4-[4-[[1-[3-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-4-yl]methyl]phenyl]phenyl]methyl]-3-benzyl-butanedioic acid CAS Name: (2S,3S)-2-[[4-[4-[[1-[3-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-4-yl]methyl]phenyl]phenyl]methyl]-3-(phenylmethyl)butanedioic acid IUPAC Name: (2S,3S)-2-[[4-[4-[[1-[3-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-4-yl]methyl]phenyl]phenyl]methyl]-3-benzylbutanedioic acid Traditional Name: (2S,3S)-2-[4-[4-[[1-[3-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-4-yl]methyl]phenyl]benzyl]-3-benzyl-succinic acid Formula: C40H53N4O4+3 MolecularWeight: 653.87322

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCN1CC2)CCC[N+]34CC[N+](CC3)(CC4)CC5=CC=C(C=C5)C6=CC=C(C=C6)CC(C(CC7=CC=CC=C7)C(=O)O)C(=O)O

Isomeric SMILES

C1C[N+]2(CCN1CC2)CCC[N+]34CC[N+](CC3)(CC4)CC5=CC=C(C=C5)C6=CC=C(C=C6)C[C@@H]([C@H](CC7=CC=CC=C7)C(=O)O)C(=O)O

InChI

InChI=1S/C40H51N4O4/c45-39(46)37(29-32-5-2-1-3-6-32)38(40(47)48)30-33-7-11-35(12-8-33)36-13-9-34(10-14-36)31-44-26-23-43(24-27-44,25-28-44)19-4-18-42-20-15-41(16-21-42)17-22-42/h1-3,5-14,37-38H,4,15-31H2/q+1/p+2/t37-,38-,43?,44?/m0/s1