2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C52H98N2O7P+ — CID 164504804

About 2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164504804) has the molecular formula C52H98N2O7P+ and a molecular weight of 894.34 g/mol. Its IUPAC name is 2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164504804
• Molecular Formula: C52H98N2O7P+
• Molecular Weight: 894.34 g/mol
• Exact Mass: 893.71
• IUPAC Name: 2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C/C=C/CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C52H97N2O7P/c1-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-51(55)53-49(48-60-62(57,58)59-47-46-54(4,5)6)50(43-40-37-34-31-28-23-20-17-14-11-8-2)61-52(56)45-42-39-36-33-29-24-21-18-15-12-9-3/h10,13,18-19,21-22,40,43,49-50H,7-9,11-12,14-17,20,23-39,41-42,44-48H2,1-6H3,(H-,53,55,57,58)/p+1/b13-10+,21-18-,22-19+,43-40+
• InChIKey: ZOSKGQATPYXAFF-ZULWIYPXSA-O
• XLogP: 14.60
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.34
LogP ≤ 5	14.60
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164504804) is 2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C/C=C/CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of 2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZOSKGQATPYXAFF-ZULWIYPXSA-O. The full InChI is InChI=1S/C52H97N2O7P/c1-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-51(55)53-49(48-60-62(57,58)59-47-46-54(4,5)6)50(43-40-37-34-31-28-23-20-17-14-11-8-2)61-52(56)45-42-39-36-33-29-24-21-18-15-12-9-3/h10,13,18-19,21-22,40,43,49-50H,7-9,11-12,14-17,20,23-39,41-42,44-48H2,1-6H3,(H-,53,55,57,58)/p+1/b13-10+,21-18-,22-19+,43-40+.

What are the key properties of 2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 894.34 g/mol, XLogP of 14.60, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(Z)-tetradec-9-enoyl]oxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164504804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).