[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium

C21H37NO8P+ — CID 22408078

IUPAC[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
SMILESCCCCCOc1cccc(OCCCOP(=O)(O)OC(CC(=O)O)C[N+](C)(C)C)c1
InChIInChI=1S/C21H36NO8P/c1-5-6-7-12-27-18-10-8-11-19(15-18)28-13-9-14-29-31(25,26)30-20(16-21(23)24)17-22(2,3)4/h8,10-11,15,20H,5-7,9,12-14,16-17H2,1-4H3,(H-,23,24,25,26)/p+1
InChIKeyFXFPUCIUTKHRRC-UHFFFAOYSA-O
MW462.50 g/mol
LogP3.71
Rot. Bonds17

About [3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium

[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium (PubChem CID 22408078) has the molecular formula C21H37NO8P+ and a molecular weight of 462.50 g/mol. Its IUPAC name is [3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
PubChem CID22408078
Molecular FormulaC21H37NO8P+
Molecular Weight462.50 g/mol
Exact Mass462.23
IUPAC Name[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
SMILESCCCCCOc1cccc(OCCCOP(=O)(O)OC(CC(=O)O)C[N+](C)(C)C)c1
InChIInChI=1S/C21H36NO8P/c1-5-6-7-12-27-18-10-8-11-19(15-18)28-13-9-14-29-31(25,26)30-20(16-21(23)24)17-22(2,3)4/h8,10-11,15,20H,5-7,9,12-14,16-17H2,1-4H3,(H-,23,24,25,26)/p+1
InChIKeyFXFPUCIUTKHRRC-UHFFFAOYSA-O
XLogP3.71
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.71
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

[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22407864
[3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 22408011
[(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 67736603
[(2R)-3-carboxy-2-[8-(3-chlorophenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 67736692
[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
CID 54545378
[(2R)-3-carboxy-2-[hydroxy-[4-(7-propoxynaphthalen-2-yl)oxybutoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 54461312
[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22407991
[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 67736658
[(2R)-3-carboxy-2-[8-(3,4-dimethylphenoxy)octoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 15228447
[(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 15228431
[(2R)-2-[8-(4-acetyl-3-methylphenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22853431
[2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium
CID 22407918

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium (CID 22408078) is [3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium is CCCCCOc1cccc(OCCCOP(=O)(O)OC(CC(=O)O)C[N+](C)(C)C)c1.
What is the InChIKey of [3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium?
The InChIKey is FXFPUCIUTKHRRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H36NO8P/c1-5-6-7-12-27-18-10-8-11-19(15-18)28-13-9-14-29-31(25,26)30-20(16-21(23)24)17-22(2,3)4/h8,10-11,15,20H,5-7,9,12-14,16-17H2,1-4H3,(H-,23,24,25,26)/p+1.
What are the key properties of [3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium has a molecular weight of 462.50 g/mol, XLogP of 3.71, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 22408078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).