2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C42H79NO9P+ — CID 101464076

About 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 101464076) has the molecular formula C42H79NO9P+ and a molecular weight of 773.07 g/mol. Its IUPAC name is 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 101464076
• Molecular Formula: C42H79NO9P+
• Molecular Weight: 773.07 g/mol
• Exact Mass: 772.55
• IUPAC Name: 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C42H78NO9P/c1-6-8-10-11-12-13-14-15-16-19-22-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-23-20-17-18-21-24-28-32-39(44)31-27-9-7-2/h21,24,28,32,40H,6-20,22-23,25-27,29-31,33-38H2,1-5H3/p+1/b24-21-,32-28+/t40-/m1/s1
• InChIKey: XCYPHLDRLPYUQW-DHERURBLSA-O
• XLogP: 10.76
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.07
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 101464076) is 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XCYPHLDRLPYUQW-DHERURBLSA-O. The full InChI is InChI=1S/C42H78NO9P/c1-6-8-10-11-12-13-14-15-16-19-22-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-23-20-17-18-21-24-28-32-39(44)31-27-9-7-2/h21,24,28,32,40H,6-20,22-23,25-27,29-31,33-38H2,1-5H3/p+1/b24-21-,32-28+/t40-/m1/s1.

What are the key properties of 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 773.07 g/mol, XLogP of 10.76, 38 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101464076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).