[1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate

C24H31N2O4+ — CID 4216951

About [1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate

[1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate (PubChem CID 4216951) has the molecular formula C24H31N2O4+ and a molecular weight of 411.52 g/mol. Its IUPAC name is [1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate
• PubChem CID: 4216951
• Molecular Formula: C24H31N2O4+
• Molecular Weight: 411.52 g/mol
• Exact Mass: 411.23
• IUPAC Name: [1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)OC(COc1ccccc1)C[NH+]1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C24H30N2O4/c1-17(2)24(28)30-21(16-29-20-7-4-3-5-8-20)15-25-12-18-11-19(14-25)22-9-6-10-23(27)26(22)13-18/h3-10,17-19,21H,11-16H2,1-2H3/p+1
• InChIKey: QYMKFWVUVMQBDX-UHFFFAOYSA-O
• XLogP: 1.50
• TPSA: 61.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.52
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate?

The IUPAC name of [1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate (CID 4216951) is [1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate.

What is the SMILES notation for [1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate?

The canonical SMILES for [1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate is CC(C)C(=O)OC(COc1ccccc1)C[NH+]1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of [1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate?

The InChIKey is QYMKFWVUVMQBDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N2O4/c1-17(2)24(28)30-21(16-29-20-7-4-3-5-8-20)15-25-12-18-11-19(14-25)22-9-6-10-23(27)26(22)13-18/h3-10,17-19,21H,11-16H2,1-2H3/p+1.

What are the key properties of [1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate?

[1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate has a molecular weight of 411.52 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 4216951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).