[(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium

C22H37ClN2O8P+ — CID 67736739

IUPAC[(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
SMILESCN(CCCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H36ClN2O8P/c1-24(21(26)17-31-19-11-9-18(23)10-12-19)13-7-5-6-8-14-32-34(29,30)33-20(15-22(27)28)16-25(2,3)4/h9-12,20H,5-8,13-17H2,1-4H3,(H-,27,28,29,30)/p+1/t20-/m1/s1
InChIKeyQAOUJIJVNZWMMW-HXUWFJFHSA-O
MW523.97 g/mol
LogP3.42
Rot. Bonds17

About [(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium (PubChem CID 67736739) has the molecular formula C22H37ClN2O8P+ and a molecular weight of 523.97 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
PubChem CID67736739
Molecular FormulaC22H37ClN2O8P+
Molecular Weight523.97 g/mol
Exact Mass523.20
IUPAC Name[(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
SMILESCN(CCCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H36ClN2O8P/c1-24(21(26)17-31-19-11-9-18(23)10-12-19)13-7-5-6-8-14-32-34(29,30)33-20(15-22(27)28)16-25(2,3)4/h9-12,20H,5-8,13-17H2,1-4H3,(H-,27,28,29,30)/p+1/t20-/m1/s1
InChIKeyQAOUJIJVNZWMMW-HXUWFJFHSA-O
XLogP3.42
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.97
LogP ≤ 53.42
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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Related Compounds

[(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 15228431
[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22407991
[(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 67736692
[(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 15228447
[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22407864
(2R)-2-[9-(4-chlorophenoxy)nonoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate
CID 67736673
[(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22853431
[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22408078
(2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate
CID 67736596
N-butyl-N-methyl-2-(4-propoxyphenoxy)acetamide
CID 86907760
2-(4-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79290860
[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
CID 54545378

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium (CID 67736739) is [(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium is CN(CCCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of [(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium?
The InChIKey is QAOUJIJVNZWMMW-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H36ClN2O8P/c1-24(21(26)17-31-19-11-9-18(23)10-12-19)13-7-5-6-8-14-32-34(29,30)33-20(15-22(27)28)16-25(2,3)4/h9-12,20H,5-8,13-17H2,1-4H3,(H-,27,28,29,30)/p+1/t20-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium has a molecular weight of 523.97 g/mol, XLogP of 3.42, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 67736739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).