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

C29H31F2N2O+ — CID 101219958

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

4-[(R)-[(1S,2S,4S,5R)-1-[(2,3-difluorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (PubChem CID 101219958) has the molecular formula C29H31F2N2O+ and a molecular weight of 461.58 g/mol. Its IUPAC name is 4-[(R)-[(1S,2S,4S,5R)-1-[(2,3-difluorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(1S,2S,4S,5R)-1-[(2,3-difluorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• PubChem CID: 101219958
• Molecular Formula: C29H31F2N2O+
• Molecular Weight: 461.58 g/mol
• Exact Mass: 461.24
• IUPAC Name: 4-[(R)-[(1S,2S,4S,5R)-1-[(2,3-difluorophenyl)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(F)c1F)C[C@@H]2C=C
• InChI: InChI=1S/C29H31F2N2O/c1-3-16-34-29(24-12-14-32-26-11-6-5-9-23(24)26)27-17-21-13-15-33(27,18-20(21)4-2)19-22-8-7-10-25(30)28(22)31/h3-12,14,20-21,27,29H,1-2,13,15-19H2/q+1/t20-,21-,27-,29+,33-/m0/s1
• InChIKey: LHIAMOAUUQGVLM-JZLICQMGSA-N
• XLogP: 6.37
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.58
LogP ≤ 5	6.37
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-[(R)-[(1S,2S,4S,5R)-1-[(2,3-difluorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The IUPAC name of 4-[(R)-[(1S,2S,4S,5R)-1-[(2,3-difluorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (CID 101219958) is 4-[(R)-[(1S,2S,4S,5R)-1-[(2,3-difluorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

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

The canonical SMILES for 4-[(R)-[(1S,2S,4S,5R)-1-[(2,3-difluorophenyl)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(F)c1F)C[C@@H]2C=C.

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

The InChIKey is LHIAMOAUUQGVLM-JZLICQMGSA-N. The full InChI is InChI=1S/C29H31F2N2O/c1-3-16-34-29(24-12-14-32-26-11-6-5-9-23(24)26)27-17-21-13-15-33(27,18-20(21)4-2)19-22-8-7-10-25(30)28(22)31/h3-12,14,20-21,27,29H,1-2,13,15-19H2/q+1/t20-,21-,27-,29+,33-/m0/s1.

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

4-[(R)-[(1S,2S,4S,5R)-1-[(2,3-difluorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline has a molecular weight of 461.58 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(1S,2S,4S,5R)-1-[(2,3-difluorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is sourced from PubChem (CID 101219958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).