(2-hydroxy-3-oxopropyl)-trimethylazanium chloride

C6H14ClNO2 — CID 158373380

IUPAC(2-hydroxy-3-oxopropyl)-trimethylazanium chloride
SMILESC[N+](C)(C)CC(O)C=O.[Cl-]
InChIInChI=1S/C6H14NO2.ClH/c1-7(2,3)4-6(9)5-8;/h5-6,9H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyMGFJLJLJDQPAMO-UHFFFAOYSA-M
MW167.64 g/mol
LogP-3.74
Rot. Bonds3

About (2-hydroxy-3-oxopropyl)-trimethylazanium chloride

(2-hydroxy-3-oxopropyl)-trimethylazanium chloride (PubChem CID 158373380) has the molecular formula C6H14ClNO2 and a molecular weight of 167.64 g/mol. Its IUPAC name is (2-hydroxy-3-oxopropyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(2-hydroxy-3-oxopropyl)-trimethylazanium chloride
PubChem CID158373380
Molecular FormulaC6H14ClNO2
Molecular Weight167.64 g/mol
Exact Mass167.07
IUPAC Name(2-hydroxy-3-oxopropyl)-trimethylazanium chloride
SMILESC[N+](C)(C)CC(O)C=O.[Cl-]
InChIInChI=1S/C6H14NO2.ClH/c1-7(2,3)4-6(9)5-8;/h5-6,9H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyMGFJLJLJDQPAMO-UHFFFAOYSA-M
XLogP-3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 5-3.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-oxopropyl)-trimethylazanium chloride?
The IUPAC name of (2-hydroxy-3-oxopropyl)-trimethylazanium chloride (CID 158373380) is (2-hydroxy-3-oxopropyl)-trimethylazanium chloride.
What is the SMILES notation for (2-hydroxy-3-oxopropyl)-trimethylazanium chloride?
The canonical SMILES for (2-hydroxy-3-oxopropyl)-trimethylazanium chloride is C[N+](C)(C)CC(O)C=O.[Cl-].
What is the InChIKey of (2-hydroxy-3-oxopropyl)-trimethylazanium chloride?
The InChIKey is MGFJLJLJDQPAMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14NO2.ClH/c1-7(2,3)4-6(9)5-8;/h5-6,9H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2-hydroxy-3-oxopropyl)-trimethylazanium chloride?
(2-hydroxy-3-oxopropyl)-trimethylazanium chloride has a molecular weight of 167.64 g/mol, XLogP of -3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-oxopropyl)-trimethylazanium chloride is sourced from PubChem (CID 158373380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).