2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C63H104N2O7P+ — CID 164508073

About 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164508073) has the molecular formula C63H104N2O7P+ and a molecular weight of 1032.51 g/mol. Its IUPAC name is 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164508073
• Molecular Formula: C63H104N2O7P+
• Molecular Weight: 1032.51 g/mol
• Exact Mass: 1031.76
• IUPAC Name: 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C=C\C=C\C=C/C=C/C=C/CCCCCC(=O)OC(/C=C/CCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C63H103N2O7P/c1-7-10-13-16-19-22-25-27-29-31-32-34-35-37-40-43-46-49-52-55-62(66)64-60(59-71-73(68,69)70-58-57-65(4,5)6)61(54-51-48-45-42-39-24-21-18-15-12-9-3)72-63(67)56-53-50-47-44-41-38-36-33-30-28-26-23-20-17-14-11-8-2/h10-11,13-14,17,19-20,22-23,26-30,32-34,36-38,40-41,51,54,60-61H,7-9,12,15-16,18,21,24-25,31,35,39,42-50,52-53,55-59H2,1-6H3,(H-,64,66,68,69)/p+1/b13-10-,14-11-,20-17+,22-19-,26-23+,29-27-,30-28-,34-32-,36-33+,40-37-,41-38+,54-51+
• InChIKey: ZVEOOAQDROUBAN-JRSUMIFKSA-O
• XLogP: 17.10
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.51
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164508073) is 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C=C\C=C\C=C/C=C/C=C/CCCCCC(=O)OC(/C=C/CCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZVEOOAQDROUBAN-JRSUMIFKSA-O. The full InChI is InChI=1S/C63H103N2O7P/c1-7-10-13-16-19-22-25-27-29-31-32-34-35-37-40-43-46-49-52-55-62(66)64-60(59-71-73(68,69)70-58-57-65(4,5)6)61(54-51-48-45-42-39-24-21-18-15-12-9-3)72-63(67)56-53-50-47-44-41-38-36-33-30-28-26-23-20-17-14-11-8-2/h10-11,13-14,17,19-20,22-23,26-30,32-34,36-38,40-41,51,54,60-61H,7-9,12,15-16,18,21,24-25,31,35,39,42-50,52-53,55-59H2,1-6H3,(H-,64,66,68,69)/p+1/b13-10-,14-11-,20-17+,22-19-,26-23+,29-27-,30-28-,34-32-,36-33+,40-37-,41-38+,54-51+.

What are the key properties of 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1032.51 g/mol, XLogP of 17.10, 48 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164508073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).