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

C41H68N2O4+2 — CID 86294343

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

1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium (PubChem CID 86294343) has the molecular formula C41H68N2O4+2 and a molecular weight of 653.00 g/mol. Its IUPAC name is 1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium
• PubChem CID: 86294343
• Molecular Formula: C41H68N2O4+2
• Molecular Weight: 653.00 g/mol
• Exact Mass: 652.52
• IUPAC Name: 1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium
• SMILES: CCCCCCCCCCCC[n+]1ccc(C2OCC3(CO2)COC(c2cc[n+](CCCCCCCCCCCC)cc2)OC3)cc1
• InChI: InChI=1S/C41H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-27-42-29-23-37(24-30-42)39-44-33-41(34-45-39)35-46-40(47-36-41)38-25-31-43(32-26-38)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32,39-40H,3-22,27-28,33-36H2,1-2H3/q+2
• InChIKey: CCHMPSCLSZEFJJ-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 44.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.00
LogP ≤ 5	9.88
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-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium?

The IUPAC name of 1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium (CID 86294343) is 1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium.

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

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

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

The InChIKey is CCHMPSCLSZEFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-27-42-29-23-37(24-30-42)39-44-33-41(34-45-39)35-46-40(47-36-41)38-25-31-43(32-26-38)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32,39-40H,3-22,27-28,33-36H2,1-2H3/q+2.

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

1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium has a molecular weight of 653.00 g/mol, XLogP of 9.88, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium is sourced from PubChem (CID 86294343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).