trimethyl(phenacyl)azanium chloride

C11H16ClNO — CID 10443212

IUPACtrimethyl(phenacyl)azanium chloride
SMILESC[N+](C)(C)CC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C11H16NO.ClH/c1-12(2,3)9-11(13)10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyNBMYHTBQWFNYQP-UHFFFAOYSA-M
MW213.71 g/mol
LogP-1.42
Rot. Bonds3

About trimethyl(phenacyl)azanium chloride

trimethyl(phenacyl)azanium chloride (PubChem CID 10443212) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is trimethyl(phenacyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl(phenacyl)azanium chloride
PubChem CID10443212
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Nametrimethyl(phenacyl)azanium chloride
SMILESC[N+](C)(C)CC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C11H16NO.ClH/c1-12(2,3)9-11(13)10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyNBMYHTBQWFNYQP-UHFFFAOYSA-M
XLogP-1.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium
CID 13104172
1-phenyl(111C)propan-1-one
CID 11159350
trimethyl(2-phenylprop-2-enyl)azanium
CID 10901234
1-phenyl-2-(1,2,4-triazol-4-yl)ethanone
CID 15459293
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
2,3-dibromopropyl-dimethyl-phenacylazanium
CID 3110664
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055
benzene;2-hydroxy-1-phenylethanone
CID 174663024
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
1-phenylbutan-1-one
CID 10315

Frequently Asked Questions

What is the IUPAC name of trimethyl(phenacyl)azanium chloride?
The IUPAC name of trimethyl(phenacyl)azanium chloride (CID 10443212) is trimethyl(phenacyl)azanium chloride.
What is the SMILES notation for trimethyl(phenacyl)azanium chloride?
The canonical SMILES for trimethyl(phenacyl)azanium chloride is C[N+](C)(C)CC(=O)c1ccccc1.[Cl-].
What is the InChIKey of trimethyl(phenacyl)azanium chloride?
The InChIKey is NBMYHTBQWFNYQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16NO.ClH/c1-12(2,3)9-11(13)10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl(phenacyl)azanium chloride?
trimethyl(phenacyl)azanium chloride has a molecular weight of 213.71 g/mol, XLogP of -1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(phenacyl)azanium chloride is sourced from PubChem (CID 10443212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).