3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate

C29H52NO7P — CID 88671240

About 3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate

3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate (PubChem CID 88671240) has the molecular formula C29H52NO7P and a molecular weight of 557.71 g/mol. Its IUPAC name is 3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate.

Molecular Properties

• Compound Name: 3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate
• PubChem CID: 88671240
• Molecular Formula: C29H52NO7P
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.35
• IUPAC Name: 3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate
• SMILES: CCCCCCCCCCCCOc1ccc(CC(COP(=O)(O)C(CC[O-])[N+](C)(C)C)OC(C)=O)cc1
• InChI: InChI=1S/C29H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-22-35-27-18-16-26(17-19-27)23-28(37-25(2)32)24-36-38(33,34)29(20-21-31)30(3,4)5/h16-19,28-29H,6-15,20-24H2,1-5H3,(H,33,34)
• InChIKey: VZQNWOVPEQXENH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 105.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
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 3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate?

The IUPAC name of 3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate (CID 88671240) is 3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate.

What is the SMILES notation for 3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate?

The canonical SMILES for 3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate is CCCCCCCCCCCCOc1ccc(CC(COP(=O)(O)C(CC[O-])[N+](C)(C)C)OC(C)=O)cc1.

What is the InChIKey of 3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate?

The InChIKey is VZQNWOVPEQXENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-22-35-27-18-16-26(17-19-27)23-28(37-25(2)32)24-36-38(33,34)29(20-21-31)30(3,4)5/h16-19,28-29H,6-15,20-24H2,1-5H3,(H,33,34).

What are the key properties of 3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate?

3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate has a molecular weight of 557.71 g/mol, XLogP of 5.45, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate is sourced from PubChem (CID 88671240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).