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

C29H30BrClN2O — CID 50924943

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

4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-ynoxymethyl]quinoline bromide (PubChem CID 50924943) has the molecular formula C29H30BrClN2O and a molecular weight of 537.93 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-ynoxymethyl]quinoline bromide.

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-ynoxymethyl]quinoline bromide
• PubChem CID: 50924943
• Molecular Formula: C29H30BrClN2O
• Molecular Weight: 537.93 g/mol
• Exact Mass: 536.12
• IUPAC Name: 4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-ynoxymethyl]quinoline bromide
• SMILES: C#CCO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N+]1(Cc1cccc(Cl)c1)C[C@@H]2C=C.[Br-]
• InChI: InChI=1S/C29H30ClN2O.BrH/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;/h1,4-12,14,17,22-23,28-29H,2,13,15-16,18-20H2;1H/q+1;/p-1/t22-,23-,28+,29-,32?;/m0./s1
• InChIKey: SWBMXZKKRFHEGR-WQNVZVIPSA-M
• XLogP: 3.19
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.93
LogP ≤ 5	3.19
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'}, {'alert_name': 'triple_bond', '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-ynoxymethyl]quinoline bromide?

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-ynoxymethyl]quinoline bromide (CID 50924943) is 4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-ynoxymethyl]quinoline bromide.

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-ynoxymethyl]quinoline bromide?

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-ynoxymethyl]quinoline bromide is C#CCO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N+]1(Cc1cccc(Cl)c1)C[C@@H]2C=C.[Br-].

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-ynoxymethyl]quinoline bromide?

The InChIKey is SWBMXZKKRFHEGR-WQNVZVIPSA-M. The full InChI is InChI=1S/C29H30ClN2O.BrH/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;/h1,4-12,14,17,22-23,28-29H,2,13,15-16,18-20H2;1H/q+1;/p-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-ynoxymethyl]quinoline bromide?

4-[(S)-[(2R,4S,5R)-1-[(3-chlorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-ynoxymethyl]quinoline bromide has a molecular weight of 537.93 g/mol, XLogP of 3.19, 7 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-ynoxymethyl]quinoline bromide is sourced from PubChem (CID 50924943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).