2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C42H78N2O7P+ — CID 156998040

About 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156998040) has the molecular formula C42H78N2O7P+ and a molecular weight of 754.07 g/mol. Its IUPAC name is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156998040
• Molecular Formula: C42H78N2O7P+
• Molecular Weight: 754.07 g/mol
• Exact Mass: 753.55
• IUPAC Name: 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C42H77N2O7P/c1-6-8-10-12-14-15-16-17-18-20-23-27-31-39(45)38(37-50-52(47,48)49-36-35-44(3,4)5)43-42(46)34-30-26-22-19-21-25-29-33-41-40(51-41)32-28-24-13-11-9-7-2/h19,22,24-25,27-29,31,38-41,45H,6-18,20-21,23,26,30,32-37H2,1-5H3,(H-,43,46,47,48)/p+1/b22-19-,28-24-,29-25-,31-27+/t38-,39+,40?,41?/m0/s1
• InChIKey: WLSIWYBVWPLJHV-QNFJLCEOSA-O
• XLogP: 9.90
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.07
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156998040) is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is WLSIWYBVWPLJHV-QNFJLCEOSA-O. The full InChI is InChI=1S/C42H77N2O7P/c1-6-8-10-12-14-15-16-17-18-20-23-27-31-39(45)38(37-50-52(47,48)49-36-35-44(3,4)5)43-42(46)34-30-26-22-19-21-25-29-33-41-40(51-41)32-28-24-13-11-9-7-2/h19,22,24-25,27-29,31,38-41,45H,6-18,20-21,23,26,30,32-37H2,1-5H3,(H-,43,46,47,48)/p+1/b22-19-,28-24-,29-25-,31-27+/t38-,39+,40?,41?/m0/s1.

What are the key properties of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 754.07 g/mol, XLogP of 9.90, 35 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156998040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).