[1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate

C₂₈H₅₁N₂O₃+ — CID 121392025

About [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate

[1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate (PubChem CID 121392025) has the molecular formula C₂₈H₅₁N₂O₃+ and a molecular weight of 463.73 g/mol. Its IUPAC name is [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate.

Molecular Properties

• Compound Name: [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate
• PubChem CID: 121392025
• Molecular Formula: C₂₈H₅₁N₂O₃+
• Molecular Weight: 463.73 g/mol
• Exact Mass: 463.39
• IUPAC Name: [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC(CN1C(=O)C2CCC1C2)C[N+]1(C)CCCCCC1
• InChI: InChI=1S/C28H51N2O3/c1-3-4-5-6-7-8-9-10-13-16-27(31)33-26(23-30(2)19-14-11-12-15-20-30)22-29-25-18-17-24(21-25)28(29)32/h24-26H,3-23H2,1-2H3/q+1
• InChIKey: VHBLPDLONMMSKW-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.73
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate?

The IUPAC name of [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate (CID 121392025) is [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate.

What is the SMILES notation for [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate?

The canonical SMILES for [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(CN1C(=O)C2CCC1C2)C[N+]1(C)CCCCCC1.

What is the InChIKey of [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate?

The InChIKey is VHBLPDLONMMSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N2O3/c1-3-4-5-6-7-8-9-10-13-16-27(31)33-26(23-30(2)19-14-11-12-15-20-30)22-29-25-18-17-24(21-25)28(29)32/h24-26H,3-23H2,1-2H3/q+1.

What are the key properties of [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate?

[1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate has a molecular weight of 463.73 g/mol, XLogP of 5.85, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate is sourced from PubChem (CID 121392025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121392025 — identifiers, structure, computed properties (public domain)

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