4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

C29H32ClN2O+ — CID 50924938

About 4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (PubChem CID 50924938) has the molecular formula C29H32ClN2O+ and a molecular weight of 460.04 g/mol. Its IUPAC name is 4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• PubChem CID: 50924938
• Molecular Formula: C29H32ClN2O+
• Molecular Weight: 460.04 g/mol
• Exact Mass: 459.22
• IUPAC Name: 4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• SMILES: C=CCO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N+]1(Cc1cccc(Cl)c1)C[C@@H]2C=C
• InChI: InChI=1S/C29H32ClN2O/c1-3-16-33-29(26-12-14-31-27-11-6-5-10-25(26)27)28-18-23-13-15-32(28,20-22(23)4-2)19-21-8-7-9-24(30)17-21/h3-12,14,17,22-23,28-29H,1-2,13,15-16,18-20H2/q+1/t22-,23-,28+,29-,32?/m0/s1
• InChIKey: MPFKEHZDDNVIOC-XZGCSQERSA-N
• XLogP: 6.74
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.04
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The IUPAC name of 4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (CID 50924938) is 4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

What is the SMILES notation for 4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The canonical SMILES for 4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is C=CCO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N+]1(Cc1cccc(Cl)c1)C[C@@H]2C=C.

What is the InChIKey of 4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The InChIKey is MPFKEHZDDNVIOC-XZGCSQERSA-N. The full InChI is InChI=1S/C29H32ClN2O/c1-3-16-33-29(26-12-14-31-27-11-6-5-10-25(26)27)28-18-23-13-15-32(28,20-22(23)4-2)19-21-8-7-9-24(30)17-21/h3-12,14,17,22-23,28-29H,1-2,13,15-16,18-20H2/q+1/t22-,23-,28+,29-,32?/m0/s1.

What are the key properties of 4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline has a molecular weight of 460.04 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is sourced from PubChem (CID 50924938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).