2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate

C31H61N2O7P — CID 165213403

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate (PubChem CID 165213403) has the molecular formula C31H61N2O7P and a molecular weight of 604.81 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165213403
• Molecular Formula: C31H61N2O7P
• Molecular Weight: 604.81 g/mol
• Exact Mass: 604.42
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCC
• InChI: InChI=1S/C31H61N2O7P/c1-3-5-7-9-11-13-15-16-18-20-22-28(34)26-31(36)33-29(27-40-41(37,38)39-25-24-32)30(35)23-21-19-17-14-12-10-8-6-4-2/h12,14,21,23,28-30,34-35H,3-11,13,15-20,22,24-27,32H2,1-2H3,(H,33,36)(H,37,38)/b14-12+,23-21+
• InChIKey: GAEGMPXKVAYYPE-QUXMXRBRSA-N
• XLogP: 6.46
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.81
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate (CID 165213403) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate is CCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate?

The InChIKey is GAEGMPXKVAYYPE-QUXMXRBRSA-N. The full InChI is InChI=1S/C31H61N2O7P/c1-3-5-7-9-11-13-15-16-18-20-22-28(34)26-31(36)33-29(27-40-41(37,38)39-25-24-32)30(35)23-21-19-17-14-12-10-8-6-4-2/h12,14,21,23,28-30,34-35H,3-11,13,15-20,22,24-27,32H2,1-2H3,(H,33,36)(H,37,38)/b14-12+,23-21+.

What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate has a molecular weight of 604.81 g/mol, XLogP of 6.46, 29 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165213403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).