[(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium

C8H17ClNO+ — CID 89341210

IUPAC[(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium
SMILESC[C@H](CC(=O)Cl)C[N+](C)(C)C
InChIInChI=1S/C8H17ClNO/c1-7(5-8(9)11)6-10(2,3)4/h7H,5-6H2,1-4H3/q+1/t7-/m1/s1
InChIKeyWSHFITFCZYHRNQ-SSDOTTSWSA-N
MW178.68 g/mol
LogP1.48
Rot. Bonds4

About [(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium

[(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium (PubChem CID 89341210) has the molecular formula C8H17ClNO+ and a molecular weight of 178.68 g/mol. Its IUPAC name is [(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium
PubChem CID89341210
Molecular FormulaC8H17ClNO+
Molecular Weight178.68 g/mol
Exact Mass178.10
IUPAC Name[(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium
SMILESC[C@H](CC(=O)Cl)C[N+](C)(C)C
InChIInChI=1S/C8H17ClNO/c1-7(5-8(9)11)6-10(2,3)4/h7H,5-6H2,1-4H3/q+1/t7-/m1/s1
InChIKeyWSHFITFCZYHRNQ-SSDOTTSWSA-N
XLogP1.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.68
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium?
The IUPAC name of [(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium (CID 89341210) is [(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium is C[C@H](CC(=O)Cl)C[N+](C)(C)C.
What is the InChIKey of [(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium?
The InChIKey is WSHFITFCZYHRNQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H17ClNO/c1-7(5-8(9)11)6-10(2,3)4/h7H,5-6H2,1-4H3/q+1/t7-/m1/s1.
What are the key properties of [(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium?
[(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium has a molecular weight of 178.68 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 89341210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).