1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium

C52H82N4+4 — CID 102224171

About 1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 102224171) has the molecular formula C52H82N4+4 and a molecular weight of 763.26 g/mol. Its IUPAC name is 1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
• PubChem CID: 102224171
• Molecular Formula: C52H82N4+4
• Molecular Weight: 763.26 g/mol
• Exact Mass: 762.65
• IUPAC Name: 1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
• SMILES: CCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCC[n+]3ccc(-c4cc[n+](CCCCCCCCCCCCCC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C52H82N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-53-41-29-49(30-42-53)51-33-45-55(46-34-51)39-27-28-40-56-47-35-52(36-48-56)50-31-43-54(44-32-50)38-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-36,41-48H,3-28,37-40H2,1-2H3/q+4
• InChIKey: MBOJZGDEDCXGPL-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 15.52 Ų
• Rotatable Bonds: 33
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.26
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium?

The IUPAC name of 1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 102224171) is 1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium.

What is the SMILES notation for 1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium?

The canonical SMILES for 1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium is CCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCC[n+]3ccc(-c4cc[n+](CCCCCCCCCCCCCC)cc4)cc3)cc2)cc1.

What is the InChIKey of 1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium?

The InChIKey is MBOJZGDEDCXGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H82N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-53-41-29-49(30-42-53)51-33-45-55(46-34-51)39-27-28-40-56-47-35-52(36-48-56)50-31-43-54(44-32-50)38-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-36,41-48H,3-28,37-40H2,1-2H3/q+4.

What are the key properties of 1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium?

1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 763.26 g/mol, XLogP of 13.05, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 102224171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).