acetyl(trimethyl)azanium;toluene;bromide

C12H20BrNO — CID 174919648

IUPACacetyl(trimethyl)azanium;toluene;bromide
SMILESCC(=O)[N+](C)(C)C.Cc1ccccc1.[Br-]
InChIInChI=1S/C7H8.C5H12NO.BrH/c1-7-5-3-2-4-6-7;1-5(7)6(2,3)4;/h2-6H,1H3;1-4H3;1H/q;+1;/p-1
InChIKeyOTKKNMLYRKVMKV-UHFFFAOYSA-M
MW274.20 g/mol
LogP-0.76
Rot. Bonds

About acetyl(trimethyl)azanium;toluene;bromide

acetyl(trimethyl)azanium;toluene;bromide (PubChem CID 174919648) has the molecular formula C12H20BrNO and a molecular weight of 274.20 g/mol. Its IUPAC name is acetyl(trimethyl)azanium;toluene;bromide.

Molecular Properties

Compound Nameacetyl(trimethyl)azanium;toluene;bromide
PubChem CID174919648
Molecular FormulaC12H20BrNO
Molecular Weight274.20 g/mol
Exact Mass273.07
IUPAC Nameacetyl(trimethyl)azanium;toluene;bromide
SMILESCC(=O)[N+](C)(C)C.Cc1ccccc1.[Br-]
InChIInChI=1S/C7H8.C5H12NO.BrH/c1-7-5-3-2-4-6-7;1-5(7)6(2,3)4;/h2-6H,1H3;1-4H3;1H/q;+1;/p-1
InChIKeyOTKKNMLYRKVMKV-UHFFFAOYSA-M
XLogP-0.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 5-0.76
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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Frequently Asked Questions

What is the IUPAC name of acetyl(trimethyl)azanium;toluene;bromide?
The IUPAC name of acetyl(trimethyl)azanium;toluene;bromide (CID 174919648) is acetyl(trimethyl)azanium;toluene;bromide.
What is the SMILES notation for acetyl(trimethyl)azanium;toluene;bromide?
The canonical SMILES for acetyl(trimethyl)azanium;toluene;bromide is CC(=O)[N+](C)(C)C.Cc1ccccc1.[Br-].
What is the InChIKey of acetyl(trimethyl)azanium;toluene;bromide?
The InChIKey is OTKKNMLYRKVMKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8.C5H12NO.BrH/c1-7-5-3-2-4-6-7;1-5(7)6(2,3)4;/h2-6H,1H3;1-4H3;1H/q;+1;/p-1.
What are the key properties of acetyl(trimethyl)azanium;toluene;bromide?
acetyl(trimethyl)azanium;toluene;bromide has a molecular weight of 274.20 g/mol, XLogP of -0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl(trimethyl)azanium;toluene;bromide is sourced from PubChem (CID 174919648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).