[2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium

C8H17NO4P+ — CID 154111932

IUPAC[2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium
SMILESC[N+](C)(C)CC(=O)P(O)CCC(=O)O
InChIInChI=1S/C8H16NO4P/c1-9(2,3)6-8(12)14(13)5-4-7(10)11/h13H,4-6H2,1-3H3/p+1
InChIKeyWGKASUXDUVASOM-UHFFFAOYSA-O
MW222.20 g/mol
LogP0.08
Rot. Bonds6

About [2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium

[2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium (PubChem CID 154111932) has the molecular formula C8H17NO4P+ and a molecular weight of 222.20 g/mol. Its IUPAC name is [2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium
PubChem CID154111932
Molecular FormulaC8H17NO4P+
Molecular Weight222.20 g/mol
Exact Mass222.09
IUPAC Name[2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium
SMILESC[N+](C)(C)CC(=O)P(O)CCC(=O)O
InChIInChI=1S/C8H16NO4P/c1-9(2,3)6-8(12)14(13)5-4-7(10)11/h13H,4-6H2,1-3H3/p+1
InChIKeyWGKASUXDUVASOM-UHFFFAOYSA-O
XLogP0.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[hydroxy(nonyl)phosphanyl]-2-oxoethyl]-trimethylazanium
CID 154436758
[2-[hydroxy(2-hydroxypropyl)phosphanyl]-2-oxoethyl]-trimethylazanium
CID 175453056
butanoic acid;2-(trimethylazaniumyl)acetate
CID 173357806
[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylprop-2-enoate
CID 87864558
[2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium
CID 172687979
butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium
CID 87724338
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide
CID 172915831
carboxymethyl(trimethyl)azanium;pyridine
CID 173162206
[2-[but-1-enyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium
CID 173102399
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride
CID 87125828
[2-[1-ethoxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium
CID 175251976
6-carboxyhexyl(trimethyl)azanium
CID 70691026

Frequently Asked Questions

What is the IUPAC name of [2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium (CID 154111932) is [2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium is C[N+](C)(C)CC(=O)P(O)CCC(=O)O.
What is the InChIKey of [2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium?
The InChIKey is WGKASUXDUVASOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16NO4P/c1-9(2,3)6-8(12)14(13)5-4-7(10)11/h13H,4-6H2,1-3H3/p+1.
What are the key properties of [2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium?
[2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium has a molecular weight of 222.20 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-carboxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 154111932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).