[(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide

C30H39BrN2O3 — CID 157166479

About [(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide

[(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (PubChem CID 157166479) has the molecular formula C30H39BrN2O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is [(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.

Molecular Properties

• Compound Name: [(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
• PubChem CID: 157166479
• Molecular Formula: C30H39BrN2O3
• Molecular Weight: 555.56 g/mol
• Exact Mass: 554.21
• IUPAC Name: [(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
• SMILES: O=C(CCC[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)c1ccccn1.[Br-]
• InChI: InChI=1S/C30H39N2O3.BrH/c33-27(26-13-6-9-19-31-26)14-10-20-32-21-15-24(16-22-32)28(23-32)35-29(34)30(17-7-1-2-8-18-30)25-11-4-3-5-12-25;/h3-6,9,11-13,19,24,28H,1-2,7-8,10,14-18,20-23H2;1H/q+1;/p-1/t24?,28-,32?;/m0./s1
• InChIKey: STVJFHRFXRNLGW-OWQBZFBLSA-M
• XLogP: 2.49
• TPSA: 56.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?

The IUPAC name of [(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (CID 157166479) is [(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.

What is the SMILES notation for [(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?

The canonical SMILES for [(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is O=C(CCC[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)c1ccccn1.[Br-].

What is the InChIKey of [(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?

The InChIKey is STVJFHRFXRNLGW-OWQBZFBLSA-M. The full InChI is InChI=1S/C30H39N2O3.BrH/c33-27(26-13-6-9-19-31-26)14-10-20-32-21-15-24(16-22-32)28(23-32)35-29(34)30(17-7-1-2-8-18-30)25-11-4-3-5-12-25;/h3-6,9,11-13,19,24,28H,1-2,7-8,10,14-18,20-23H2;1H/q+1;/p-1/t24?,28-,32?;/m0./s1.

What are the key properties of [(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?

[(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide has a molecular weight of 555.56 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is sourced from PubChem (CID 157166479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).