[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide

C28H36BrN3O3 — CID 75092268

About [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide

[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (PubChem CID 75092268) has the molecular formula C28H36BrN3O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.

Molecular Properties

• Compound Name: [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
• PubChem CID: 75092268
• Molecular Formula: C28H36BrN3O3
• Molecular Weight: 542.52 g/mol
• Exact Mass: 541.19
• IUPAC Name: [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
• SMILES: O=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ccccn1.[Br-]
• InChI: InChI=1S/C28H35N3O3.BrH/c32-26(30-25-12-6-9-17-29-25)21-31-18-13-22(14-19-31)24(20-31)34-27(33)28(15-7-1-2-8-16-28)23-10-4-3-5-11-23;/h3-6,9-12,17,22,24H,1-2,7-8,13-16,18-21H2;1H
• InChIKey: UAGSBBULMRCCMT-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
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 [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?

The IUPAC name of [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (CID 75092268) is [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.

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

The canonical SMILES for [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is O=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ccccn1.[Br-].

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

The InChIKey is UAGSBBULMRCCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3.BrH/c32-26(30-25-12-6-9-17-29-25)21-31-18-13-22(14-19-31)24(20-31)34-27(33)28(15-7-1-2-8-16-28)23-10-4-3-5-11-23;/h3-6,9-12,17,22,24H,1-2,7-8,13-16,18-21H2;1H.

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

[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide has a molecular weight of 542.52 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is sourced from PubChem (CID 75092268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).