2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate

C38H71N2O6P — CID 165321723

About 2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165321723) has the molecular formula C38H71N2O6P and a molecular weight of 682.97 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate
• PubChem CID: 165321723
• Molecular Formula: C38H71N2O6P
• Molecular Weight: 682.97 g/mol
• Exact Mass: 682.50
• IUPAC Name: 2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate
• SMILES: CC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C38H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-14-12-10-8-6-4-2/h6,8,14,17-18,23,29,31,36-37,41H,3-5,7,9-13,15-16,19-22,24-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b8-6+,18-17-,23-14+,31-29+
• InChIKey: XICFZWCFBHEUTH-KAHPKKASSA-N
• XLogP: 9.77
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.97
LogP ≤ 5	9.77
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,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate (CID 165321723) is 2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate is CC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate?

The InChIKey is XICFZWCFBHEUTH-KAHPKKASSA-N. The full InChI is InChI=1S/C38H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-14-12-10-8-6-4-2/h6,8,14,17-18,23,29,31,36-37,41H,3-5,7,9-13,15-16,19-22,24-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b8-6+,18-17-,23-14+,31-29+.

What are the key properties of 2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 682.97 g/mol, XLogP of 9.77, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165321723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).