ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium

C73H152N2O7+2 — CID 11182491

About ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium

ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium (PubChem CID 11182491) has the molecular formula C73H152N2O7+2 and a molecular weight of 1170.03 g/mol. Its IUPAC name is ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium.

Molecular Properties

• Compound Name: ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium
• PubChem CID: 11182491
• Molecular Formula: C73H152N2O7+2
• Molecular Weight: 1170.03 g/mol
• Exact Mass: 1169.16
• IUPAC Name: ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium
• SMILES: CCCCCCCCCCCCCCOC(CC(O)CC(OCCCCCCCCCCCCCC)C(C[N+](C)(C)OCC)OCCCCCCCCCCCCCC)C(C[N+](C)(C)OCC)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H152N2O7/c1-11-17-21-25-29-33-37-41-45-49-53-57-61-77-70(72(67-74(7,8)81-15-5)79-63-59-55-51-47-43-39-35-31-27-23-19-13-3)65-69(76)66-71(78-62-58-54-50-46-42-38-34-30-26-22-18-12-2)73(68-75(9,10)82-16-6)80-64-60-56-52-48-44-40-36-32-28-24-20-14-4/h69-73,76H,11-68H2,1-10H3/q+2
• InChIKey: CAHLLILMGVVVMO-UHFFFAOYSA-N
• XLogP: 21.53
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 70
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.03
LogP ≤ 5	21.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium?

The IUPAC name of ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium (CID 11182491) is ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium.

What is the SMILES notation for ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium?

The canonical SMILES for ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium is CCCCCCCCCCCCCCOC(CC(O)CC(OCCCCCCCCCCCCCC)C(C[N+](C)(C)OCC)OCCCCCCCCCCCCCC)C(C[N+](C)(C)OCC)OCCCCCCCCCCCCCC.

What is the InChIKey of ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium?

The InChIKey is CAHLLILMGVVVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H152N2O7/c1-11-17-21-25-29-33-37-41-45-49-53-57-61-77-70(72(67-74(7,8)81-15-5)79-63-59-55-51-47-43-39-35-31-27-23-19-13-3)65-69(76)66-71(78-62-58-54-50-46-42-38-34-30-26-22-18-12-2)73(68-75(9,10)82-16-6)80-64-60-56-52-48-44-40-36-32-28-24-20-14-4/h69-73,76H,11-68H2,1-10H3/q+2.

What are the key properties of ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium?

ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium has a molecular weight of 1170.03 g/mol, XLogP of 21.53, 70 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium is sourced from PubChem (CID 11182491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).