2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate

C5H16NO5P — CID 90410935

IUPAC2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
SMILESC[N+](C)(C)CCOP(=O)([O-])O.O
InChIInChI=1S/C5H14NO4P.H2O/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H2
InChIKeyUFVVUSUCUYHXSZ-UHFFFAOYSA-N
MW201.16 g/mol
LogP-1.65
Rot. Bonds4

About 2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate

2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate (PubChem CID 90410935) has the molecular formula C5H16NO5P and a molecular weight of 201.16 g/mol. Its IUPAC name is 2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate.

Molecular Properties

Compound Name2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
PubChem CID90410935
Molecular FormulaC5H16NO5P
Molecular Weight201.16 g/mol
Exact Mass201.08
IUPAC Name2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
SMILESC[N+](C)(C)CCOP(=O)([O-])O.O
InChIInChI=1S/C5H14NO4P.H2O/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H2
InChIKeyUFVVUSUCUYHXSZ-UHFFFAOYSA-N
XLogP-1.65
TPSA101.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.16
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
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

propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 174901552
3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 67223446
disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride
CID 171699407
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144
calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
CID 174453960
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 173035540
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate
CID 118588471
2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
CID 87534294

Frequently Asked Questions

What is the IUPAC name of 2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate?
The IUPAC name of 2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate (CID 90410935) is 2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate.
What is the SMILES notation for 2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate?
The canonical SMILES for 2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate is C[N+](C)(C)CCOP(=O)([O-])O.O.
What is the InChIKey of 2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate?
The InChIKey is UFVVUSUCUYHXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO4P.H2O/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H2.
What are the key properties of 2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate?
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate has a molecular weight of 201.16 g/mol, XLogP of -1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate is sourced from PubChem (CID 90410935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).