ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium

C25H52N2O7P+ — CID 174176488

About ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium

ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium (PubChem CID 174176488) has the molecular formula C25H52N2O7P+ and a molecular weight of 523.67 g/mol. Its IUPAC name is ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium.

Molecular Properties

• Compound Name: ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium
• PubChem CID: 174176488
• Molecular Formula: C25H52N2O7P+
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.35
• IUPAC Name: ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium
• SMILES: CCNC(=O)C(CC(C)(C)C(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)CC)C(C)(C)C
• InChI: InChI=1S/C25H51N2O7P/c1-12-25(9,24(7,8)19-20(23(4,5)6)21(28)26-13-2)22(29)32-17-18-34-35(30,31)33-16-15-27(10,11)14-3/h20H,12-19H2,1-11H3,(H-,26,28,30,31)/p+1
• InChIKey: JNOTTWMMJBFYKG-UHFFFAOYSA-O
• XLogP: 4.39
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium?

The IUPAC name of ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium (CID 174176488) is ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium.

What is the SMILES notation for ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium?

The canonical SMILES for ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium is CCNC(=O)C(CC(C)(C)C(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)CC)C(C)(C)C.

What is the InChIKey of ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium?

The InChIKey is JNOTTWMMJBFYKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H51N2O7P/c1-12-25(9,24(7,8)19-20(23(4,5)6)21(28)26-13-2)22(29)32-17-18-34-35(30,31)33-16-15-27(10,11)14-3/h20H,12-19H2,1-11H3,(H-,26,28,30,31)/p+1.

What are the key properties of ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium?

ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium has a molecular weight of 523.67 g/mol, XLogP of 4.39, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium is sourced from PubChem (CID 174176488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).