(4-benzoylphenyl)methyl-trihexylazanium bromide

C32H50BrNO — CID 118735671

IUPAC(4-benzoylphenyl)methyl-trihexylazanium bromide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C32H50NO.BrH/c1-4-7-10-16-25-33(26-17-11-8-5-2,27-18-12-9-6-3)28-29-21-23-31(24-22-29)32(34)30-19-14-13-15-20-30;/h13-15,19-24H,4-12,16-18,25-28H2,1-3H3;1H/q+1;/p-1
InChIKeyGWFXEJQUVXPOKH-UHFFFAOYSA-M
MW544.66 g/mol
LogP5.98
Rot. Bonds19

About (4-benzoylphenyl)methyl-trihexylazanium bromide

(4-benzoylphenyl)methyl-trihexylazanium bromide (PubChem CID 118735671) has the molecular formula C32H50BrNO and a molecular weight of 544.66 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-trihexylazanium bromide.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-trihexylazanium bromide
PubChem CID118735671
Molecular FormulaC32H50BrNO
Molecular Weight544.66 g/mol
Exact Mass543.31
IUPAC Name(4-benzoylphenyl)methyl-trihexylazanium bromide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C32H50NO.BrH/c1-4-7-10-16-25-33(26-17-11-8-5-2,27-18-12-9-6-3)28-29-21-23-31(24-22-29)32(34)30-19-14-13-15-20-30;/h13-15,19-24H,4-12,16-18,25-28H2,1-3H3;1H/q+1;/p-1
InChIKeyGWFXEJQUVXPOKH-UHFFFAOYSA-M
XLogP5.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl-trihexylazanium bromide?
The IUPAC name of (4-benzoylphenyl)methyl-trihexylazanium bromide (CID 118735671) is (4-benzoylphenyl)methyl-trihexylazanium bromide.
What is the SMILES notation for (4-benzoylphenyl)methyl-trihexylazanium bromide?
The canonical SMILES for (4-benzoylphenyl)methyl-trihexylazanium bromide is CCCCCC[N+](CCCCCC)(CCCCCC)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of (4-benzoylphenyl)methyl-trihexylazanium bromide?
The InChIKey is GWFXEJQUVXPOKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H50NO.BrH/c1-4-7-10-16-25-33(26-17-11-8-5-2,27-18-12-9-6-3)28-29-21-23-31(24-22-29)32(34)30-19-14-13-15-20-30;/h13-15,19-24H,4-12,16-18,25-28H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (4-benzoylphenyl)methyl-trihexylazanium bromide?
(4-benzoylphenyl)methyl-trihexylazanium bromide has a molecular weight of 544.66 g/mol, XLogP of 5.98, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl-trihexylazanium bromide is sourced from PubChem (CID 118735671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).