2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C42H79NO8P+ — CID 134777677

About 2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134777677) has the molecular formula C42H79NO8P+ and a molecular weight of 757.07 g/mol. Its IUPAC name is 2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134777677
• Molecular Formula: C42H79NO8P+
• Molecular Weight: 757.07 g/mol
• Exact Mass: 756.55
• IUPAC Name: 2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,18-21,40H,6-12,14,16-17,22-39H2,1-5H3/p+1/b15-13+,20-18+,21-19+/t40-/m1/s1
• InChIKey: WZKKLDQPKGVESD-SBXNHYQVSA-O
• XLogP: 11.35
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.07
LogP ≤ 5	11.35
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-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134777677) is 2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is WZKKLDQPKGVESD-SBXNHYQVSA-O. The full InChI is InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,18-21,40H,6-12,14,16-17,22-39H2,1-5H3/p+1/b15-13+,20-18+,21-19+/t40-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 757.07 g/mol, XLogP of 11.35, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134777677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).