2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate

C43H81N2O6P — CID 165213987

About 2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate (PubChem CID 165213987) has the molecular formula C43H81N2O6P and a molecular weight of 753.10 g/mol. Its IUPAC name is 2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate
• PubChem CID: 165213987
• Molecular Formula: C43H81N2O6P
• Molecular Weight: 753.10 g/mol
• Exact Mass: 752.58
• IUPAC Name: 2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C43H81N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(47)45-41(40-51-52(48,49)50-39-38-44)42(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h15,17,19-20,22-23,34,36,41-42,46H,3-14,16,18,21,24-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b17-15-,20-19-,23-22-,36-34+
• InChIKey: GCNMSZGVEIGAOK-YKFPTXKASA-N
• XLogP: 11.72
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.10
LogP ≤ 5	11.72
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 [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate (CID 165213987) is 2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate?

The InChIKey is GCNMSZGVEIGAOK-YKFPTXKASA-N. The full InChI is InChI=1S/C43H81N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(47)45-41(40-51-52(48,49)50-39-38-44)42(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h15,17,19-20,22-23,34,36,41-42,46H,3-14,16,18,21,24-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b17-15-,20-19-,23-22-,36-34+.

What are the key properties of 2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate?

2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate has a molecular weight of 753.10 g/mol, XLogP of 11.72, 39 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165213987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).