2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate

C47H83N2O6P — CID 165254071

About 2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165254071) has the molecular formula C47H83N2O6P and a molecular weight of 803.16 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165254071
• Molecular Formula: C47H83N2O6P
• Molecular Weight: 803.16 g/mol
• Exact Mass: 802.60
• IUPAC Name: 2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C47H83N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(51)49-45(44-55-56(52,53)54-43-42-48)46(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29-32,38,40,45-46,50H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,33-37,39,41-44,48H2,1-2H3,(H,49,51)(H,52,53)/b7-5-,13-11-,19-17-,25-23-,31-29-,32-30+,40-38+
• InChIKey: MFSWORVZEGVHTO-VNXWCIHISA-N
• XLogP: 12.61
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.16
LogP ≤ 5	12.61
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-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate (CID 165254071) is 2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate?

The InChIKey is MFSWORVZEGVHTO-VNXWCIHISA-N. The full InChI is InChI=1S/C47H83N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(51)49-45(44-55-56(52,53)54-43-42-48)46(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29-32,38,40,45-46,50H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,33-37,39,41-44,48H2,1-2H3,(H,49,51)(H,52,53)/b7-5-,13-11-,19-17-,25-23-,31-29-,32-30+,40-38+.

What are the key properties of 2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 803.16 g/mol, XLogP of 12.61, 40 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-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165254071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).