[(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate

C34H33N2O2+ — CID 134837264

About [(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate

[(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate (PubChem CID 134837264) has the molecular formula C34H33N2O2+ and a molecular weight of 501.65 g/mol. Its IUPAC name is [(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate.

Molecular Properties

• Compound Name: [(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate
• PubChem CID: 134837264
• Molecular Formula: C34H33N2O2+
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.25
• IUPAC Name: [(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate
• SMILES: CCC1C[NH+]2CCC1CC2[C@@H](OC(=O)c1c2ccccc2cc2ccccc12)c1ccnc2ccccc12
• InChI: InChI=1S/C34H32N2O2/c1-2-22-21-36-18-16-23(22)20-31(36)33(29-15-17-35-30-14-8-7-13-28(29)30)38-34(37)32-26-11-5-3-9-24(26)19-25-10-4-6-12-27(25)32/h3-15,17,19,22-23,31,33H,2,16,18,20-21H2,1H3/p+1/t22?,23?,31?,33-/m0/s1
• InChIKey: LKVPDKDDZRQOMJ-DTNQSTGMSA-O
• XLogP: 6.14
• TPSA: 43.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate?

The IUPAC name of [(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate (CID 134837264) is [(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate.

What is the SMILES notation for [(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate?

The canonical SMILES for [(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate is CCC1C[NH+]2CCC1CC2[C@@H](OC(=O)c1c2ccccc2cc2ccccc12)c1ccnc2ccccc12.

What is the InChIKey of [(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate?

The InChIKey is LKVPDKDDZRQOMJ-DTNQSTGMSA-O. The full InChI is InChI=1S/C34H32N2O2/c1-2-22-21-36-18-16-23(22)20-31(36)33(29-15-17-35-30-14-8-7-13-28(29)30)38-34(37)32-26-11-5-3-9-24(26)19-25-10-4-6-12-27(25)32/h3-15,17,19,22-23,31,33H,2,16,18,20-21H2,1H3/p+1/t22?,23?,31?,33-/m0/s1.

What are the key properties of [(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate?

[(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-(5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] anthracene-9-carboxylate is sourced from PubChem (CID 134837264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).