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

C29H33BrN2O — CID 171157988

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

4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide (PubChem CID 171157988) has the molecular formula C29H33BrN2O and a molecular weight of 505.50 g/mol. Its IUPAC name is 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide.

Molecular Properties

• Compound Name: 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
• PubChem CID: 171157988
• Molecular Formula: C29H33BrN2O
• Molecular Weight: 505.50 g/mol
• Exact Mass: 504.18
• IUPAC Name: 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
• SMILES: C=CCO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N+]1(Cc1ccccc1)C[C@@H]2C=C.[Br-]
• InChI: InChI=1S/C29H33N2O.BrH/c1-3-18-32-29(26-14-16-30-27-13-9-8-12-25(26)27)28-19-24-15-17-31(28,21-23(24)4-2)20-22-10-6-5-7-11-22;/h3-14,16,23-24,28-29H,1-2,15,17-21H2;1H/q+1;/p-1/t23-,24-,28+,29-,31?;/m0./s1
• InChIKey: PMBXATROGBSNCU-YTJABCIZSA-M
• XLogP: 3.09
• 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	505.50
LogP ≤ 5	3.09
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-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide?

The IUPAC name of 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide (CID 171157988) is 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide.

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

The canonical SMILES for 4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide is C=CCO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N+]1(Cc1ccccc1)C[C@@H]2C=C.[Br-].

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

The InChIKey is PMBXATROGBSNCU-YTJABCIZSA-M. The full InChI is InChI=1S/C29H33N2O.BrH/c1-3-18-32-29(26-14-16-30-27-13-9-8-12-25(26)27)28-19-24-15-17-31(28,21-23(24)4-2)20-22-10-6-5-7-11-22;/h3-14,16,23-24,28-29H,1-2,15,17-21H2;1H/q+1;/p-1/t23-,24-,28+,29-,31?;/m0./s1.

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

4-[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide has a molecular weight of 505.50 g/mol, XLogP of 3.09, 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-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide is sourced from PubChem (CID 171157988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).