3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate

C27H40N2O5S — CID 20823486

About 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate

3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 20823486) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 20823486
• Molecular Formula: C27H40N2O5S
• Molecular Weight: 504.69 g/mol
• Exact Mass: 504.27
• IUPAC Name: 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCCCOC(=O)C(C)(C)CC(CC(CC)c1cc[n+](CCCS(=O)(=O)[O-])cc1)c1ccncc1
• InChI: InChI=1S/C27H40N2O5S/c1-5-7-18-34-26(30)27(3,4)21-25(23-9-13-28-14-10-23)20-22(6-2)24-11-16-29(17-12-24)15-8-19-35(31,32)33/h9-14,16-17,22,25H,5-8,15,18-21H2,1-4H3
• InChIKey: PRJUIFKDYKANCW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 100.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.69
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate (CID 20823486) is 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate is CCCCOC(=O)C(C)(C)CC(CC(CC)c1cc[n+](CCCS(=O)(=O)[O-])cc1)c1ccncc1.

What is the InChIKey of 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is PRJUIFKDYKANCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5S/c1-5-7-18-34-26(30)27(3,4)21-25(23-9-13-28-14-10-23)20-22(6-2)24-11-16-29(17-12-24)15-8-19-35(31,32)33/h9-14,16-17,22,25H,5-8,15,18-21H2,1-4H3.

What are the key properties of 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate?

3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 504.69 g/mol, XLogP of 4.73, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 20823486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).