4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline

C41H41N2O+ — CID 134854145

About 4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline

4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline (PubChem CID 134854145) has the molecular formula C41H41N2O+ and a molecular weight of 577.79 g/mol. Its IUPAC name is 4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline
• PubChem CID: 134854145
• Molecular Formula: C41H41N2O+
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.32
• IUPAC Name: 4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline
• SMILES: CCC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1C[C@@H]2C(OCc1ccccc1)c1ccnc2ccccc12
• InChI: InChI=1S/C41H41N2O/c1-2-30-26-43(27-38-34-16-8-6-14-32(34)24-33-15-7-9-17-35(33)38)23-21-31(30)25-40(43)41(44-28-29-12-4-3-5-13-29)37-20-22-42-39-19-11-10-18-36(37)39/h3-20,22,24,30-31,40-41H,2,21,23,25-28H2,1H3/q+1/t30?,31?,40-,41?,43?/m1/s1
• InChIKey: DLLGLNYKWMSCOK-RITLRKQPSA-N
• XLogP: 9.63
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

The IUPAC name of 4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline (CID 134854145) is 4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline.

What is the SMILES notation for 4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

The canonical SMILES for 4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline is CCC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1C[C@@H]2C(OCc1ccccc1)c1ccnc2ccccc12.

What is the InChIKey of 4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

The InChIKey is DLLGLNYKWMSCOK-RITLRKQPSA-N. The full InChI is InChI=1S/C41H41N2O/c1-2-30-26-43(27-38-34-16-8-6-14-32(34)24-33-15-7-9-17-35(33)38)23-21-31(30)25-40(43)41(44-28-29-12-4-3-5-13-29)37-20-22-42-39-19-11-10-18-36(37)39/h3-20,22,24,30-31,40-41H,2,21,23,25-28H2,1H3/q+1/t30?,31?,40-,41?,43?/m1/s1.

What are the key properties of 4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline has a molecular weight of 577.79 g/mol, XLogP of 9.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline is sourced from PubChem (CID 134854145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).