2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C43H84N2O7P+ — CID 156998828

About 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156998828) has the molecular formula C43H84N2O7P+ and a molecular weight of 772.13 g/mol. Its IUPAC name is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156998828
• Molecular Formula: C43H84N2O7P+
• Molecular Weight: 772.13 g/mol
• Exact Mass: 771.60
• IUPAC Name: 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C43H83N2O7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-25-29-32-40(46)39(38-51-53(48,49)50-37-36-45(3,4)5)44-43(47)35-31-27-24-21-20-23-26-30-34-42-41(52-42)33-28-9-7-2/h26,29-30,32,39-42,46H,6-25,27-28,31,33-38H2,1-5H3,(H-,44,47,48,49)/p+1/b30-26-,32-29+/t39-,40+,41?,42?/m0/s1
• InChIKey: AZCHYYMFGGWQMD-ZJRKJWBSSA-O
• XLogP: 10.73
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.13
LogP ≤ 5	10.73
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-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156998828) is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CC1OC1CCCCC.

What is the InChIKey of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is AZCHYYMFGGWQMD-ZJRKJWBSSA-O. The full InChI is InChI=1S/C43H83N2O7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-25-29-32-40(46)39(38-51-53(48,49)50-37-36-45(3,4)5)44-43(47)35-31-27-24-21-20-23-26-30-34-42-41(52-42)33-28-9-7-2/h26,29-30,32,39-42,46H,6-25,27-28,31,33-38H2,1-5H3,(H-,44,47,48,49)/p+1/b30-26-,32-29+/t39-,40+,41?,42?/m0/s1.

What are the key properties of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 772.13 g/mol, XLogP of 10.73, 38 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-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156998828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).