[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide

C24H36BrNO3S — CID 11454801

About [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide

[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide (PubChem CID 11454801) has the molecular formula C24H36BrNO3S and a molecular weight of 498.53 g/mol. Its IUPAC name is [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
• PubChem CID: 11454801
• Molecular Formula: C24H36BrNO3S
• Molecular Weight: 498.53 g/mol
• Exact Mass: 497.16
• IUPAC Name: [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
• SMILES: CC(C)=CCC[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1cccs1)C1CCCC1)C2.[Br-]
• InChI: InChI=1S/C24H36NO3S.BrH/c1-18(2)7-5-13-25-14-11-19(12-15-25)21(17-25)28-23(26)24(27,20-8-3-4-9-20)22-10-6-16-29-22;/h6-7,10,16,19-21,27H,3-5,8-9,11-15,17H2,1-2H3;1H/q+1;/p-1/t19?,21-,24+,25?;/m0./s1
• InChIKey: ZNGJAJGPDFGBMD-NHMHNLMRSA-M
• XLogP: 1.64
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide?

The IUPAC name of [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide (CID 11454801) is [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide.

What is the SMILES notation for [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide?

The canonical SMILES for [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide is CC(C)=CCC[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1cccs1)C1CCCC1)C2.[Br-].

What is the InChIKey of [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide?

The InChIKey is ZNGJAJGPDFGBMD-NHMHNLMRSA-M. The full InChI is InChI=1S/C24H36NO3S.BrH/c1-18(2)7-5-13-25-14-11-19(12-15-25)21(17-25)28-23(26)24(27,20-8-3-4-9-20)22-10-6-16-29-22;/h6-7,10,16,19-21,27H,3-5,8-9,11-15,17H2,1-2H3;1H/q+1;/p-1/t19?,21-,24+,25?;/m0./s1.

What are the key properties of [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide?

[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide has a molecular weight of 498.53 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide is sourced from PubChem (CID 11454801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).