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

C22H36F3NO8P+ — CID 15228431

IUPAC[(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OP(=O)(O)OCCCCCCCCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H35F3NO8P/c1-26(2,3)17-20(16-21(27)28)34-35(29,30)32-15-9-7-5-4-6-8-14-31-18-10-12-19(13-11-18)33-22(23,24)25/h10-13,20H,4-9,14-17H2,1-3H3,(H-,27,28,29,30)/p+1/t20-/m1/s1
InChIKeyNVMKOLMQYJPYHO-HXUWFJFHSA-O
MW530.50 g/mol
LogP4.99
Rot. Bonds18

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

[(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium (PubChem CID 15228431) has the molecular formula C22H36F3NO8P+ and a molecular weight of 530.50 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
PubChem CID15228431
Molecular FormulaC22H36F3NO8P+
Molecular Weight530.50 g/mol
Exact Mass530.21
IUPAC Name[(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OP(=O)(O)OCCCCCCCCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H35F3NO8P/c1-26(2,3)17-20(16-21(27)28)34-35(29,30)32-15-9-7-5-4-6-8-14-31-18-10-12-19(13-11-18)33-22(23,24)25/h10-13,20H,4-9,14-17H2,1-3H3,(H-,27,28,29,30)/p+1/t20-/m1/s1
InChIKeyNVMKOLMQYJPYHO-HXUWFJFHSA-O
XLogP4.99
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium (CID 15228431) is [(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium is C[N+](C)(C)C[C@@H](CC(=O)O)OP(=O)(O)OCCCCCCCCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium?
The InChIKey is NVMKOLMQYJPYHO-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H35F3NO8P/c1-26(2,3)17-20(16-21(27)28)34-35(29,30)32-15-9-7-5-4-6-8-14-31-18-10-12-19(13-11-18)33-22(23,24)25/h10-13,20H,4-9,14-17H2,1-3H3,(H-,27,28,29,30)/p+1/t20-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium has a molecular weight of 530.50 g/mol, XLogP of 4.99, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 15228431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).