2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C38H73NO8P+ — CID 134721564

About 2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134721564) has the molecular formula C38H73NO8P+ and a molecular weight of 702.98 g/mol. Its IUPAC name is 2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134721564
• Molecular Formula: C38H73NO8P+
• Molecular Weight: 702.98 g/mol
• Exact Mass: 702.51
• IUPAC Name: 2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-22-15-13-11-9-7-2/h14,16,18-19,36H,6-13,15,17,20-35H2,1-5H3/p+1/b16-14+,19-18+/t36-/m0/s1
• InChIKey: BMXDYKARTZAUOS-PYNIWUQDSA-O
• XLogP: 10.02
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.98
LogP ≤ 5	10.02
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': '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-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134721564) is 2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC.

What is the InChIKey of 2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is BMXDYKARTZAUOS-PYNIWUQDSA-O. The full InChI is InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-22-15-13-11-9-7-2/h14,16,18-19,36H,6-13,15,17,20-35H2,1-5H3/p+1/b16-14+,19-18+/t36-/m0/s1.

What are the key properties of 2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 702.98 g/mol, XLogP of 10.02, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-dodecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134721564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).