2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C29H53NO5P+ — CID 142741392

About 2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 142741392) has the molecular formula C29H53NO5P+ and a molecular weight of 526.72 g/mol. Its IUPAC name is 2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 142741392
• Molecular Formula: C29H53NO5P+
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.37
• IUPAC Name: 2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\CCCCCCCCOc1ccc(CCOP(=O)(O)OCC[N+](C)(C)C)cc1
• InChI: InChI=1S/C29H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-33-29-21-19-28(20-22-29)23-26-34-36(31,32)35-27-24-30(2,3)4/h10-11,19-22H,5-9,12-18,23-27H2,1-4H3/p+1/b11-10-
• InChIKey: YAGOYXDGMJSSRJ-KHPPLWFESA-O
• XLogP: 7.70
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 142741392) is 2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCCCCCCOc1ccc(CCOP(=O)(O)OCC[N+](C)(C)C)cc1.

What is the InChIKey of 2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is YAGOYXDGMJSSRJ-KHPPLWFESA-O. The full InChI is InChI=1S/C29H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-33-29-21-19-28(20-22-29)23-26-34-36(31,32)35-27-24-30(2,3)4/h10-11,19-22H,5-9,12-18,23-27H2,1-4H3/p+1/b11-10-.

What are the key properties of 2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 526.72 g/mol, XLogP of 7.70, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 142741392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).