3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium

C26H47N2O3+ — CID 4979049

About 3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium

3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium (PubChem CID 4979049) has the molecular formula C26H47N2O3+ and a molecular weight of 435.67 g/mol. Its IUPAC name is 3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium.

Molecular Properties

• Compound Name: 3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium
• PubChem CID: 4979049
• Molecular Formula: C26H47N2O3+
• Molecular Weight: 435.67 g/mol
• Exact Mass: 435.36
• IUPAC Name: 3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium
• SMILES: CCCC[NH+](CCCC)CCCNCC1C(=O)OC2CC3(C)CCCC4(CO4)C3CC21
• InChI: InChI=1S/C26H46N2O3/c1-4-6-13-28(14-7-5-2)15-9-12-27-18-21-20-16-23-25(3,17-22(20)31-24(21)29)10-8-11-26(23)19-30-26/h20-23,27H,4-19H2,1-3H3/p+1
• InChIKey: XACOJSKEQRDALU-UHFFFAOYSA-O
• XLogP: 2.98
• TPSA: 55.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.67
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium?

The IUPAC name of 3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium (CID 4979049) is 3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium.

What is the SMILES notation for 3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium?

The canonical SMILES for 3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium is CCCC[NH+](CCCC)CCCNCC1C(=O)OC2CC3(C)CCCC4(CO4)C3CC21.

What is the InChIKey of 3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium?

The InChIKey is XACOJSKEQRDALU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H46N2O3/c1-4-6-13-28(14-7-5-2)15-9-12-27-18-21-20-16-23-25(3,17-22(20)31-24(21)29)10-8-11-26(23)19-30-26/h20-23,27H,4-19H2,1-3H3/p+1.

What are the key properties of 3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium?

3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium has a molecular weight of 435.67 g/mol, XLogP of 2.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methylamino]propyl-dibutylazanium is sourced from PubChem (CID 4979049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).