2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate

C43H79N2O6P — CID 165319509

About 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate (PubChem CID 165319509) has the molecular formula C43H79N2O6P and a molecular weight of 751.09 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165319509
• Molecular Formula: C43H79N2O6P
• Molecular Weight: 751.09 g/mol
• Exact Mass: 750.57
• IUPAC Name: 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C43H79N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-43(47)45-41(40-51-52(48,49)50-39-38-44)42(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,34,36,41-42,46H,3-10,12,14-16,18,20,23-25,27,29-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b13-11-,19-17-,22-21-,28-26+,36-34+
• InChIKey: WZGMQQGGEAOREH-YRDTXJGRSA-N
• XLogP: 11.50
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.09
LogP ≤ 5	11.50
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 [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate (CID 165319509) is 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate?

The InChIKey is WZGMQQGGEAOREH-YRDTXJGRSA-N. The full InChI is InChI=1S/C43H79N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-43(47)45-41(40-51-52(48,49)50-39-38-44)42(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,34,36,41-42,46H,3-10,12,14-16,18,20,23-25,27,29-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b13-11-,19-17-,22-21-,28-26+,36-34+.

What are the key properties of 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate has a molecular weight of 751.09 g/mol, XLogP of 11.50, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165319509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).