2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate

C41H81N2O6P — CID 165274941

About 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate

2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate (PubChem CID 165274941) has the molecular formula C41H81N2O6P and a molecular weight of 729.08 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate
• PubChem CID: 165274941
• Molecular Formula: C41H81N2O6P
• Molecular Weight: 729.08 g/mol
• Exact Mass: 728.58
• IUPAC Name: 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H81N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-42)43-41(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40,44H,3-11,13,15-17,19,21-38,42H2,1-2H3,(H,43,45)(H,46,47)/b14-12-,20-18-
• InChIKey: PKZYDSWPHQBCEC-MLWYYCKJSA-N
• XLogP: 11.39
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.08
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate (CID 165274941) is 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate?

The InChIKey is PKZYDSWPHQBCEC-MLWYYCKJSA-N. The full InChI is InChI=1S/C41H81N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-42)43-41(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40,44H,3-11,13,15-17,19,21-38,42H2,1-2H3,(H,43,45)(H,46,47)/b14-12-,20-18-.

What are the key properties of 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate?

2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate has a molecular weight of 729.08 g/mol, XLogP of 11.39, 39 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate is sourced from PubChem (CID 165274941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).