[3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium

C44H86N2O4+2 — CID 175684911

About [3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium

[3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium (PubChem CID 175684911) has the molecular formula C44H86N2O4+2 and a molecular weight of 707.18 g/mol. Its IUPAC name is [3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium.

Molecular Properties

• Compound Name: [3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium
• PubChem CID: 175684911
• Molecular Formula: C44H86N2O4+2
• Molecular Weight: 707.18 g/mol
• Exact Mass: 706.66
• IUPAC Name: [3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium
• SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC(O)COc1ccc(OCC(O)C[N+](C)(C)CCCCCCCCCCCCCC)cc1
• InChI: InChI=1S/C44H86N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-35-45(3,4)37-41(47)39-49-43-31-33-44(34-32-43)50-40-42(48)38-46(5,6)36-30-28-26-24-22-20-18-16-14-12-10-8-2/h31-34,41-42,47-48H,7-30,35-40H2,1-6H3/q+2
• InChIKey: NLUAEWFTYZLGPA-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.18
LogP ≤ 5	10.72
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium?

The IUPAC name of [3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium (CID 175684911) is [3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium.

What is the SMILES notation for [3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium?

The canonical SMILES for [3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium is CCCCCCCCCCCCCC[N+](C)(C)CC(O)COc1ccc(OCC(O)C[N+](C)(C)CCCCCCCCCCCCCC)cc1.

What is the InChIKey of [3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium?

The InChIKey is NLUAEWFTYZLGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-35-45(3,4)37-41(47)39-49-43-31-33-44(34-32-43)50-40-42(48)38-46(5,6)36-30-28-26-24-22-20-18-16-14-12-10-8-2/h31-34,41-42,47-48H,7-30,35-40H2,1-6H3/q+2.

What are the key properties of [3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium?

[3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium has a molecular weight of 707.18 g/mol, XLogP of 10.72, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium is sourced from PubChem (CID 175684911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).