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

C33H65N2O6P — CID 165259347

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

2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tridecyl] hydrogen phosphate (PubChem CID 165259347) has the molecular formula C33H65N2O6P and a molecular weight of 616.87 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tridecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tridecyl] hydrogen phosphate
• PubChem CID: 165259347
• Molecular Formula: C33H65N2O6P
• Molecular Weight: 616.87 g/mol
• Exact Mass: 616.46
• IUPAC Name: 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tridecyl] hydrogen phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCC
• InChI: InChI=1S/C33H65N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-33(37)35-31(30-41-42(38,39)40-29-28-34)32(36)26-24-22-20-12-10-8-6-4-2/h11,13,15-16,31-32,36H,3-10,12,14,17-30,34H2,1-2H3,(H,35,37)(H,38,39)/b13-11-,16-15-
• InChIKey: NAVBSDAXVXQKBP-DURLKXOLSA-N
• XLogP: 8.27
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.87
LogP ≤ 5	8.27
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]tridecyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tridecyl] hydrogen phosphate (CID 165259347) is 2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tridecyl] hydrogen phosphate.

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

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

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

The InChIKey is NAVBSDAXVXQKBP-DURLKXOLSA-N. The full InChI is InChI=1S/C33H65N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-33(37)35-31(30-41-42(38,39)40-29-28-34)32(36)26-24-22-20-12-10-8-6-4-2/h11,13,15-16,31-32,36H,3-10,12,14,17-30,34H2,1-2H3,(H,35,37)(H,38,39)/b13-11-,16-15-.

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

2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tridecyl] hydrogen phosphate has a molecular weight of 616.87 g/mol, XLogP of 8.27, 31 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]tridecyl] hydrogen phosphate is sourced from PubChem (CID 165259347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).