[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride

C7H16ClNO3 — CID 163285440

IUPAC[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
SMILESC[N+](C)(C)C[C@H](O)C[13C](=O)O.[Cl-]
InChIInChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H/t6-;/m1./s1/i7+1;
InChIKeyJXXCENBLGFBQJM-DJFNMIKHSA-N
MW198.65 g/mol
LogP-3.47
Rot. Bonds4

About [(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride

[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride (PubChem CID 163285440) has the molecular formula C7H16ClNO3 and a molecular weight of 198.65 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
PubChem CID163285440
Molecular FormulaC7H16ClNO3
Molecular Weight198.65 g/mol
Exact Mass198.09
IUPAC Name[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
SMILESC[N+](C)(C)C[C@H](O)C[13C](=O)O.[Cl-]
InChIInChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H/t6-;/m1./s1/i7+1;
InChIKeyJXXCENBLGFBQJM-DJFNMIKHSA-N
XLogP-3.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 5-3.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-carboxy-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162343685
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
CID 10131180
(3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium
CID 87774567
(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate
CID 75110711
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
CID 46216017
[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 102394239
(4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide
CID 15630699
(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
CID 13455329
(2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride
CID 173117652
(3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium
CID 19736248

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride?
The IUPAC name of [(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride (CID 163285440) is [(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride.
What is the SMILES notation for [(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride?
The canonical SMILES for [(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride is C[N+](C)(C)C[C@H](O)C[13C](=O)O.[Cl-].
What is the InChIKey of [(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride?
The InChIKey is JXXCENBLGFBQJM-DJFNMIKHSA-N. The full InChI is InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H/t6-;/m1./s1/i7+1;.
What are the key properties of [(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride?
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride has a molecular weight of 198.65 g/mol, XLogP of -3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride is sourced from PubChem (CID 163285440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).