acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride

C6H15ClNO6P — CID 141225769

IUPACacetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride
SMILESCC(=O)[N+](C)(C)C(CO)OP(=O)(O)O.[Cl-]
InChIInChI=1S/C6H14NO6P.ClH/c1-5(9)7(2,3)6(4-8)13-14(10,11)12;/h6,8H,4H2,1-3H3,(H-,10,11,12);1H
InChIKeyIEZQLFLIRVTBSW-UHFFFAOYSA-N
MW263.61 g/mol
LogP-3.96
Rot. Bonds4

About acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride

acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride (PubChem CID 141225769) has the molecular formula C6H15ClNO6P and a molecular weight of 263.61 g/mol. Its IUPAC name is acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride.

Molecular Properties

Compound Nameacetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride
PubChem CID141225769
Molecular FormulaC6H15ClNO6P
Molecular Weight263.61 g/mol
Exact Mass263.03
IUPAC Nameacetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride
SMILESCC(=O)[N+](C)(C)C(CO)OP(=O)(O)O.[Cl-]
InChIInChI=1S/C6H14NO6P.ClH/c1-5(9)7(2,3)6(4-8)13-14(10,11)12;/h6,8H,4H2,1-3H3,(H-,10,11,12);1H
InChIKeyIEZQLFLIRVTBSW-UHFFFAOYSA-N
XLogP-3.96
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.61
LogP ≤ 5-3.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate
CID 87339506
(1-amino-2-hydroxyethyl) dihydrogen phosphate
CID 139774346
trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium
CID 160796745
1-hydroxyethyl dihydrogen phosphate;urea
CID 21118622
2-hydroxyethyl(trimethyl)azanium;1-phosphonooxyethyl 2-methylprop-2-enoate
CID 175472908
4-methyl-2-phosphonooxypentanoic acid
CID 123780215
(4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate
CID 73097467
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
disodium;1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrogen phosphate
CID 172694336
[(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate
CID 118130816
propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 174901552
1,1-dihydroxypropan-2-yl dihydrogen phosphate
CID 175328416

Frequently Asked Questions

What is the IUPAC name of acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride?
The IUPAC name of acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride (CID 141225769) is acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride.
What is the SMILES notation for acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride?
The canonical SMILES for acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride is CC(=O)[N+](C)(C)C(CO)OP(=O)(O)O.[Cl-].
What is the InChIKey of acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride?
The InChIKey is IEZQLFLIRVTBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO6P.ClH/c1-5(9)7(2,3)6(4-8)13-14(10,11)12;/h6,8H,4H2,1-3H3,(H-,10,11,12);1H.
What are the key properties of acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride?
acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride has a molecular weight of 263.61 g/mol, XLogP of -3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride is sourced from PubChem (CID 141225769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).