3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium

C14H30NO6P — CID 59105467

IUPAC3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium
SMILESCC(C)C(C)(C)C(=O)OCC[N+](C)(C)CCCP(=O)(O)O[O-]
InChIInChI=1S/C14H30NO6P/c1-12(2)14(3,4)13(16)20-10-9-15(5,6)8-7-11-22(18,19)21-17/h12H,7-11H2,1-6H3,(H-,17,18,19)
InChIKeyRMGBFTNKOGBWOE-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.16
Rot. Bonds10

About 3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium

3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium (PubChem CID 59105467) has the molecular formula C14H30NO6P and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium.

Molecular Properties

Compound Name3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium
PubChem CID59105467
Molecular FormulaC14H30NO6P
Molecular Weight339.37 g/mol
Exact Mass339.18
IUPAC Name3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium
SMILESCC(C)C(C)(C)C(=O)OCC[N+](C)(C)CCCP(=O)(O)O[O-]
InChIInChI=1S/C14H30NO6P/c1-12(2)14(3,4)13(16)20-10-9-15(5,6)8-7-11-22(18,19)21-17/h12H,7-11H2,1-6H3,(H-,17,18,19)
InChIKeyRMGBFTNKOGBWOE-UHFFFAOYSA-N
XLogP1.16
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium
CID 59753071
3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium
CID 59105482
4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 134252110
4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 59280964
3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 20759324
3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate
CID 123819619
2-(2-hydroxyethoxy)ethyl 2,2,3-trimethylbutanoate
CID 89246504
3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106
N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide;N-[2-(dimethylamino)ethyl]-2,3,3-trimethylbutanamide;2-(3,3-dimethylbutanoylamino)ethyl-[3-[hydroxy(oxidooxy)phosphoryl]propyl]-dimethylazanium;2-(3,3-dimethylbutanoylamino)ethyl-trimethylazanium;N-(2-hydroxyethyl)-3,3-dimethylbutanamide;N-(2-hydroxyethyl)-2,3,3-trimethylbutanamide;3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,3,3-trimethylbutanoylamino)ethyl]azanium;methane;trimethyl-[2-(2,3,3-trimethylbutanoylamino)ethyl]azanium
CID 160819599
3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123355432
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium
CID 90180331

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium?
The IUPAC name of 3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium (CID 59105467) is 3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium.
What is the SMILES notation for 3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium?
The canonical SMILES for 3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium is CC(C)C(C)(C)C(=O)OCC[N+](C)(C)CCCP(=O)(O)O[O-].
What is the InChIKey of 3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium?
The InChIKey is RMGBFTNKOGBWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30NO6P/c1-12(2)14(3,4)13(16)20-10-9-15(5,6)8-7-11-22(18,19)21-17/h12H,7-11H2,1-6H3,(H-,17,18,19).
What are the key properties of 3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium?
3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium has a molecular weight of 339.37 g/mol, XLogP of 1.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium is sourced from PubChem (CID 59105467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).