(2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide

C11H22INO4 — CID 21153206

IUPAC(2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide
SMILESCCC(=O)C(O)(C[N+](C)(C)C)C(=O)C(C)O.[I-]
InChIInChI=1S/C11H22NO4.HI/c1-6-9(14)11(16,7-12(3,4)5)10(15)8(2)13;/h8,13,16H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyUKLUQGRSUOGLDL-UHFFFAOYSA-M
MW359.20 g/mol
LogP-3.64
Rot. Bonds6

About (2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide

(2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide (PubChem CID 21153206) has the molecular formula C11H22INO4 and a molecular weight of 359.20 g/mol. Its IUPAC name is (2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide.

Molecular Properties

Compound Name(2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide
PubChem CID21153206
Molecular FormulaC11H22INO4
Molecular Weight359.20 g/mol
Exact Mass359.06
IUPAC Name(2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide
SMILESCCC(=O)C(O)(C[N+](C)(C)C)C(=O)C(C)O.[I-]
InChIInChI=1S/C11H22NO4.HI/c1-6-9(14)11(16,7-12(3,4)5)10(15)8(2)13;/h8,13,16H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyUKLUQGRSUOGLDL-UHFFFAOYSA-M
XLogP-3.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 5-3.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium
CID 18364704
2,4-dihydroxy-3-oxo-2-propylpentanoic acid
CID 87885039
2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid
CID 18760901
calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid
CID 174469056
trimethyl-(2,3,3,3-tetracarboxy-2-hydroxypropyl)azanium
CID 141084760
2-hydroxypropanoic acid;propanoic acid
CID 175004384
ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate
CID 140539209
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
2,4-dihydroxy-2-methyl-3-oxopentanoic acid;zinc
CID 157494220
carbonic acid;2-hydroxypentan-3-one
CID 174710122
2,3-dihydroxy-2,3-di(propanoyl)butanedioic acid
CID 22153533

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide?
The IUPAC name of (2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide (CID 21153206) is (2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide.
What is the SMILES notation for (2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide?
The canonical SMILES for (2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide is CCC(=O)C(O)(C[N+](C)(C)C)C(=O)C(C)O.[I-].
What is the InChIKey of (2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide?
The InChIKey is UKLUQGRSUOGLDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO4.HI/c1-6-9(14)11(16,7-12(3,4)5)10(15)8(2)13;/h8,13,16H,6-7H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide?
(2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide has a molecular weight of 359.20 g/mol, XLogP of -3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide is sourced from PubChem (CID 21153206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).