(4-benzoylphenyl)methyl-trimethylazanium bromide

C17H20BrNO — CID 3018789

IUPAC(4-benzoylphenyl)methyl-trimethylazanium bromide
SMILESC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C17H20NO.BrH/c1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1
InChIKeyYUCAMIGWPNXBJP-UHFFFAOYSA-M
MW334.26 g/mol
LogP0.13
Rot. Bonds4

About (4-benzoylphenyl)methyl-trimethylazanium bromide

(4-benzoylphenyl)methyl-trimethylazanium bromide (PubChem CID 3018789) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-trimethylazanium bromide.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-trimethylazanium bromide
PubChem CID3018789
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name(4-benzoylphenyl)methyl-trimethylazanium bromide
SMILESC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C17H20NO.BrH/c1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1
InChIKeyYUCAMIGWPNXBJP-UHFFFAOYSA-M
XLogP0.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 50.13
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 (4-benzoylphenyl)methyl-trimethylazanium bromide?
The IUPAC name of (4-benzoylphenyl)methyl-trimethylazanium bromide (CID 3018789) is (4-benzoylphenyl)methyl-trimethylazanium bromide.
What is the SMILES notation for (4-benzoylphenyl)methyl-trimethylazanium bromide?
The canonical SMILES for (4-benzoylphenyl)methyl-trimethylazanium bromide is C[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of (4-benzoylphenyl)methyl-trimethylazanium bromide?
The InChIKey is YUCAMIGWPNXBJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20NO.BrH/c1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (4-benzoylphenyl)methyl-trimethylazanium bromide?
(4-benzoylphenyl)methyl-trimethylazanium bromide has a molecular weight of 334.26 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl-trimethylazanium bromide is sourced from PubChem (CID 3018789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).