(2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate

C22H37ClNO8P — CID 67736673

About (2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate

(2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate (PubChem CID 67736673) has the molecular formula C22H37ClNO8P and a molecular weight of 509.96 g/mol. Its IUPAC name is (2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate.

Molecular Properties

• Compound Name: (2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate
• PubChem CID: 67736673
• Molecular Formula: C22H37ClNO8P
• Molecular Weight: 509.96 g/mol
• Exact Mass: 509.19
• IUPAC Name: (2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate
• SMILES: C[N+](C)(C)C([O-])[C@@H](CC(=O)O)OP(=O)(O)OCCCCCCCCCOc1ccc(Cl)cc1
• InChI: InChI=1S/C22H37ClNO8P/c1-24(2,3)22(27)20(17-21(25)26)32-33(28,29)31-16-10-8-6-4-5-7-9-15-30-19-13-11-18(23)12-14-19/h11-14,20,22H,4-10,15-17H2,1-3H3,(H,25,26)(H,28,29)/t20-,22?/m1/s1
• InChIKey: QPTHJCMMWHFZSO-PSDZMVHGSA-N
• XLogP: 3.82
• TPSA: 125.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.96
LogP ≤ 5	3.82
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': 'het-C-het_not_in_ring', '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 (2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate?

The IUPAC name of (2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate (CID 67736673) is (2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate.

What is the SMILES notation for (2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate?

The canonical SMILES for (2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate is C[N+](C)(C)C([O-])[C@@H](CC(=O)O)OP(=O)(O)OCCCCCCCCCOc1ccc(Cl)cc1.

What is the InChIKey of (2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate?

The InChIKey is QPTHJCMMWHFZSO-PSDZMVHGSA-N. The full InChI is InChI=1S/C22H37ClNO8P/c1-24(2,3)22(27)20(17-21(25)26)32-33(28,29)31-16-10-8-6-4-5-7-9-15-30-19-13-11-18(23)12-14-19/h11-14,20,22H,4-10,15-17H2,1-3H3,(H,25,26)(H,28,29)/t20-,22?/m1/s1.

What are the key properties of (2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate?

(2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate has a molecular weight of 509.96 g/mol, XLogP of 3.82, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate is sourced from PubChem (CID 67736673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).