4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

C56H66N4O2+2 — CID 134940640

About 4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (PubChem CID 134940640) has the molecular formula C56H66N4O2+2 and a molecular weight of 827.17 g/mol. Its IUPAC name is 4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• PubChem CID: 134940640
• Molecular Formula: C56H66N4O2+2
• Molecular Weight: 827.17 g/mol
• Exact Mass: 826.52
• IUPAC Name: 4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• SMILES: C=CCO[C@H](c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1ccc3ccc(C[N+]45CC[C@H](C[C@H]4[C@H](OCC=C)c4ccnc6ccccc46)C(CC)C5)cc3c1)C[C@@H]2CC
• InChI: InChI=1S/C56H66N4O2/c1-5-29-61-55(49-21-25-57-51-15-11-9-13-47(49)51)53-33-44-23-27-59(53,37-41(44)7-3)35-39-17-19-43-20-18-40(32-46(43)31-39)36-60-28-24-45(42(8-4)38-60)34-54(60)56(62-30-6-2)50-22-26-58-52-16-12-10-14-48(50)52/h5-6,9-22,25-26,31-32,41-42,44-45,53-56H,1-2,7-8,23-24,27-30,33-38H2,3-4H3/q+2/t41-,42?,44?,45+,53?,54-,55+,56+,59?,60?/m0/s1
• InChIKey: TVXCGFOSVSNLPF-LFOWQRJXSA-N
• XLogP: 12.09
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.17
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The IUPAC name of 4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (CID 134940640) is 4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

What is the SMILES notation for 4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The canonical SMILES for 4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is C=CCO[C@H](c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1ccc3ccc(C[N+]45CC[C@H](C[C@H]4[C@H](OCC=C)c4ccnc6ccccc46)C(CC)C5)cc3c1)C[C@@H]2CC.

What is the InChIKey of 4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The InChIKey is TVXCGFOSVSNLPF-LFOWQRJXSA-N. The full InChI is InChI=1S/C56H66N4O2/c1-5-29-61-55(49-21-25-57-51-15-11-9-13-47(49)51)53-33-44-23-27-59(53,37-41(44)7-3)35-39-17-19-43-20-18-40(32-46(43)31-39)36-60-28-24-45(42(8-4)38-60)34-54(60)56(62-30-6-2)50-22-26-58-52-16-12-10-14-48(50)52/h5-6,9-22,25-26,31-32,41-42,44-45,53-56H,1-2,7-8,23-24,27-30,33-38H2,3-4H3/q+2/t41-,42?,44?,45+,53?,54-,55+,56+,59?,60?/m0/s1.

What are the key properties of 4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline has a molecular weight of 827.17 g/mol, XLogP of 12.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(2S,4R)-5-ethyl-1-[[7-[[(5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is sourced from PubChem (CID 134940640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).