[(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium

C21H34Cl3NO7P+ — CID 15228437

About [(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium (PubChem CID 15228437) has the molecular formula C21H34Cl3NO7P+ and a molecular weight of 549.84 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium
• PubChem CID: 15228437
• Molecular Formula: C21H34Cl3NO7P+
• Molecular Weight: 549.84 g/mol
• Exact Mass: 548.11
• IUPAC Name: [(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium
• SMILES: C[N+](C)(C)C[C@@H](CC(=O)O)OP(=O)(O)OCCCCCCCCOc1ccc(Cl)c(Cl)c1Cl
• InChI: InChI=1S/C21H33Cl3NO7P/c1-25(2,3)15-16(14-19(26)27)32-33(28,29)31-13-9-7-5-4-6-8-12-30-18-11-10-17(22)20(23)21(18)24/h10-11,16H,4-9,12-15H2,1-3H3,(H-,26,27,28,29)/p+1/t16-/m1/s1
• InChIKey: VFPWRIOHKKPZJX-MRXNPFEDSA-O
• XLogP: 6.05
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.84
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium?

The IUPAC name of [(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium (CID 15228437) is [(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium.

What is the SMILES notation for [(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium?

The canonical SMILES for [(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium is C[N+](C)(C)C[C@@H](CC(=O)O)OP(=O)(O)OCCCCCCCCOc1ccc(Cl)c(Cl)c1Cl.

What is the InChIKey of [(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium?

The InChIKey is VFPWRIOHKKPZJX-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H33Cl3NO7P/c1-25(2,3)15-16(14-19(26)27)32-33(28,29)31-13-9-7-5-4-6-8-12-30-18-11-10-17(22)20(23)21(18)24/h10-11,16H,4-9,12-15H2,1-3H3,(H-,26,27,28,29)/p+1/t16-/m1/s1.

What are the key properties of [(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium?

[(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium has a molecular weight of 549.84 g/mol, XLogP of 6.05, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 15228437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).