4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline

C42H53N2O2+ — CID 11083027

About 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline

4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline (PubChem CID 11083027) has the molecular formula C42H53N2O2+ and a molecular weight of 617.90 g/mol. Its IUPAC name is 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline
• PubChem CID: 11083027
• Molecular Formula: C42H53N2O2+
• Molecular Weight: 617.90 g/mol
• Exact Mass: 617.41
• IUPAC Name: 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline
• SMILES: C=C[C@H]1C[N+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccccc12
• InChI: InChI=1S/C42H53N2O2/c1-9-31-27-44(26-30-23-35(41(2,3)4)40(45-8)36(24-30)42(5,6)7)22-20-32(31)25-38(44)39(46-28-29-15-11-10-12-16-29)34-19-21-43-37-18-14-13-17-33(34)37/h9-19,21,23-24,31-32,38-39H,1,20,22,25-28H2,2-8H3/q+1/t31-,32-,38-,39+,44?/m0/s1
• InChIKey: MERAXBYJOYQTOA-GXDYWCDVSA-N
• XLogP: 9.71
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.90
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

The IUPAC name of 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline (CID 11083027) is 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline.

What is the SMILES notation for 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

The canonical SMILES for 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline is C=C[C@H]1C[N+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccccc12.

What is the InChIKey of 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

The InChIKey is MERAXBYJOYQTOA-GXDYWCDVSA-N. The full InChI is InChI=1S/C42H53N2O2/c1-9-31-27-44(26-30-23-35(41(2,3)4)40(45-8)36(24-30)42(5,6)7)22-20-32(31)25-38(44)39(46-28-29-15-11-10-12-16-29)34-19-21-43-37-18-14-13-17-33(34)37/h9-19,21,23-24,31-32,38-39H,1,20,22,25-28H2,2-8H3/q+1/t31-,32-,38-,39+,44?/m0/s1.

What are the key properties of 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline has a molecular weight of 617.90 g/mol, XLogP of 9.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline is sourced from PubChem (CID 11083027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).