1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium

C33H52N2O4+2 — CID 86294160

About 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium

1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium (PubChem CID 86294160) has the molecular formula C33H52N2O4+2 and a molecular weight of 540.79 g/mol. Its IUPAC name is 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium
• PubChem CID: 86294160
• Molecular Formula: C33H52N2O4+2
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.39
• IUPAC Name: 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium
• SMILES: CCCCCCCC[n+]1ccc(C2OCC3(CO2)COC(c2cc[n+](CCCCCCCC)cc2)OC3)cc1
• InChI: InChI=1S/C33H52N2O4/c1-3-5-7-9-11-13-19-34-21-15-29(16-22-34)31-36-25-33(26-37-31)27-38-32(39-28-33)30-17-23-35(24-18-30)20-14-12-10-8-6-4-2/h15-18,21-24,31-32H,3-14,19-20,25-28H2,1-2H3/q+2
• InChIKey: NRRAYPUIOAVGDN-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 44.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium?

The IUPAC name of 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium (CID 86294160) is 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium.

What is the SMILES notation for 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium?

The canonical SMILES for 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium is CCCCCCCC[n+]1ccc(C2OCC3(CO2)COC(c2cc[n+](CCCCCCCC)cc2)OC3)cc1.

What is the InChIKey of 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium?

The InChIKey is NRRAYPUIOAVGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O4/c1-3-5-7-9-11-13-19-34-21-15-29(16-22-34)31-36-25-33(26-37-31)27-38-32(39-28-33)30-17-23-35(24-18-30)20-14-12-10-8-6-4-2/h15-18,21-24,31-32H,3-14,19-20,25-28H2,1-2H3/q+2.

What are the key properties of 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium?

1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium has a molecular weight of 540.79 g/mol, XLogP of 6.76, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium is sourced from PubChem (CID 86294160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).