azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate

C36H73N2O6P — CID 171703623

About azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate

azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate (PubChem CID 171703623) has the molecular formula C36H73N2O6P and a molecular weight of 660.96 g/mol. Its IUPAC name is azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate.

Molecular Properties

• Compound Name: azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate
• PubChem CID: 171703623
• Molecular Formula: C36H73N2O6P
• Molecular Weight: 660.96 g/mol
• Exact Mass: 660.52
• IUPAC Name: azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)([O-])O)[C@H](O)/C=C/CCCCCCCCCCCCC.[NH4+]
• InChI: InChI=1S/C36H70NO6P.H3N/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42);1H3/b18-17+,31-29+;/t34-,35+;/m0./s1
• InChIKey: OLFFCEGYMCQDKZ-GGBPQGCRSA-N
• XLogP: 9.98
• TPSA: 155.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.96
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate?

The IUPAC name of azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate (CID 171703623) is azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate.

What is the SMILES notation for azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate?

The canonical SMILES for azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate is CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)([O-])O)[C@H](O)/C=C/CCCCCCCCCCCCC.[NH4+].

What is the InChIKey of azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate?

The InChIKey is OLFFCEGYMCQDKZ-GGBPQGCRSA-N. The full InChI is InChI=1S/C36H70NO6P.H3N/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42);1H3/b18-17+,31-29+;/t34-,35+;/m0./s1.

What are the key properties of azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate?

azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate has a molecular weight of 660.96 g/mol, XLogP of 9.98, 33 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 171703623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).