4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide

C56H62Br2N4O2 — CID 135084722

About 4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide

4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide (PubChem CID 135084722) has the molecular formula C56H62Br2N4O2 and a molecular weight of 982.95 g/mol. Its IUPAC name is 4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide.

Molecular Properties

• Compound Name: 4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide
• PubChem CID: 135084722
• Molecular Formula: C56H62Br2N4O2
• Molecular Weight: 982.95 g/mol
• Exact Mass: 980.32
• IUPAC Name: 4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide
• SMILES: C=CCO[C@H](c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1cc3ccccc3cc1C[N+]13CCC(CC1[C@H](OCC=C)c1ccnc4ccccc14)C(C=C)C3)CC2C=C.[Br-].[Br-]
• InChI: InChI=1S/C56H62N4O2.2BrH/c1-5-29-61-55(49-21-25-57-51-19-13-11-17-47(49)51)53-33-43-23-27-59(53,35-39(43)7-3)37-45-31-41-15-9-10-16-42(41)32-46(45)38-60-28-24-44(40(8-4)36-60)34-54(60)56(62-30-6-2)50-22-26-58-52-20-14-12-18-48(50)52;;/h5-22,25-26,31-32,39-40,43-44,53-56H,1-4,23-24,27-30,33-38H2;2*1H/q+2;;/p-2/t39?,40?,43?,44?,53?,54?,55-,56-,59?,60?;;/m1../s1
• InChIKey: WNDYDUVMXPJAHV-MFNPEWRPSA-L
• XLogP: 5.65
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.95
LogP ≤ 5	5.65
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)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide?

The IUPAC name of 4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide (CID 135084722) is 4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide.

What is the SMILES notation for 4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide?

The canonical SMILES for 4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide is C=CCO[C@H](c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1cc3ccccc3cc1C[N+]13CCC(CC1[C@H](OCC=C)c1ccnc4ccccc14)C(C=C)C3)CC2C=C.[Br-].[Br-].

What is the InChIKey of 4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide?

The InChIKey is WNDYDUVMXPJAHV-MFNPEWRPSA-L. The full InChI is InChI=1S/C56H62N4O2.2BrH/c1-5-29-61-55(49-21-25-57-51-19-13-11-17-47(49)51)53-33-43-23-27-59(53,35-39(43)7-3)37-45-31-41-15-9-10-16-42(41)32-46(45)38-60-28-24-44(40(8-4)36-60)34-54(60)56(62-30-6-2)50-22-26-58-52-20-14-12-18-48(50)52;;/h5-22,25-26,31-32,39-40,43-44,53-56H,1-4,23-24,27-30,33-38H2;2*1H/q+2;;/p-2/t39?,40?,43?,44?,53?,54?,55-,56-,59?,60?;;/m1../s1.

What are the key properties of 4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide?

4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide has a molecular weight of 982.95 g/mol, XLogP of 5.65, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-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 dibromide is sourced from PubChem (CID 135084722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).