[(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide

C24H42NO9P — CID 22853431

IUPAC[(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
SMILESCC(=O)c1ccc(OCCCCCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)cc1C.[OH-]
InChIInChI=1S/C24H40NO8P.H2O/c1-19-16-21(12-13-23(19)20(2)26)31-14-10-8-6-7-9-11-15-32-34(29,30)33-22(17-24(27)28)18-25(3,4)5;/h12-13,16,22H,6-11,14-15,17-18H2,1-5H3,(H-,27,28,29,30);1H2/t22-;/m1./s1
InChIKeyPEWBZIORGSAZLM-VZYDHVRKSA-N
MW519.57 g/mol
LogP4.42
Rot. Bonds18

About [(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide

[(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide (PubChem CID 22853431) has the molecular formula C24H42NO9P and a molecular weight of 519.57 g/mol. Its IUPAC name is [(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide.

Molecular Properties

Compound Name[(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
PubChem CID22853431
Molecular FormulaC24H42NO9P
Molecular Weight519.57 g/mol
Exact Mass519.26
IUPAC Name[(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
SMILESCC(=O)c1ccc(OCCCCCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)cc1C.[OH-]
InChIInChI=1S/C24H40NO8P.H2O/c1-19-16-21(12-13-23(19)20(2)26)31-14-10-8-6-7-9-11-15-32-34(29,30)33-22(17-24(27)28)18-25(3,4)5;/h12-13,16,22H,6-11,14-15,17-18H2,1-5H3,(H-,27,28,29,30);1H2/t22-;/m1./s1
InChIKeyPEWBZIORGSAZLM-VZYDHVRKSA-N
XLogP4.42
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 15228447
[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22407864
[(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 67736692
[(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 15228431
[(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 54461312
[(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 67736603
[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22407991
[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22408078
[3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 22408011
[2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium
CID 22407918
[(2R)-3-carboxy-2-[hydroxy-[8-(2,3,4-trichlorophenoxy)octoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 15228437
[(2R)-3-carboxy-2-[6-[[2-(4-chlorophenoxy)acetyl]-methylamino]hexoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 67736739

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide?
The IUPAC name of [(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide (CID 22853431) is [(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide.
What is the SMILES notation for [(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide?
The canonical SMILES for [(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide is CC(=O)c1ccc(OCCCCCCCCOP(=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C)cc1C.[OH-].
What is the InChIKey of [(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide?
The InChIKey is PEWBZIORGSAZLM-VZYDHVRKSA-N. The full InChI is InChI=1S/C24H40NO8P.H2O/c1-19-16-21(12-13-23(19)20(2)26)31-14-10-8-6-7-9-11-15-32-34(29,30)33-22(17-24(27)28)18-25(3,4)5;/h12-13,16,22H,6-11,14-15,17-18H2,1-5H3,(H-,27,28,29,30);1H2/t22-;/m1./s1.
What are the key properties of [(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide?
[(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide has a molecular weight of 519.57 g/mol, XLogP of 4.42, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide is sourced from PubChem (CID 22853431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).