(4-benzoylphenyl)methyl-tributylazanium bromide

C26H38BrNO — CID 53431841

IUPAC(4-benzoylphenyl)methyl-tributylazanium bromide
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H38NO.BrH/c1-4-7-19-27(20-8-5-2,21-9-6-3)22-23-15-17-25(18-16-23)26(28)24-13-11-10-12-14-24;/h10-18H,4-9,19-22H2,1-3H3;1H/q+1;/p-1
InChIKeyNRWJLZATRJLOAP-UHFFFAOYSA-M
MW460.50 g/mol
LogP3.64
Rot. Bonds13

About (4-benzoylphenyl)methyl-tributylazanium bromide

(4-benzoylphenyl)methyl-tributylazanium bromide (PubChem CID 53431841) has the molecular formula C26H38BrNO and a molecular weight of 460.50 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-tributylazanium bromide.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-tributylazanium bromide
PubChem CID53431841
Molecular FormulaC26H38BrNO
Molecular Weight460.50 g/mol
Exact Mass459.21
IUPAC Name(4-benzoylphenyl)methyl-tributylazanium bromide
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H38NO.BrH/c1-4-7-19-27(20-8-5-2,21-9-6-3)22-23-15-17-25(18-16-23)26(28)24-13-11-10-12-14-24;/h10-18H,4-9,19-22H2,1-3H3;1H/q+1;/p-1
InChIKeyNRWJLZATRJLOAP-UHFFFAOYSA-M
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.64
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-tributylazanium bromide?
The IUPAC name of (4-benzoylphenyl)methyl-tributylazanium bromide (CID 53431841) is (4-benzoylphenyl)methyl-tributylazanium bromide.
What is the SMILES notation for (4-benzoylphenyl)methyl-tributylazanium bromide?
The canonical SMILES for (4-benzoylphenyl)methyl-tributylazanium bromide is CCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of (4-benzoylphenyl)methyl-tributylazanium bromide?
The InChIKey is NRWJLZATRJLOAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38NO.BrH/c1-4-7-19-27(20-8-5-2,21-9-6-3)22-23-15-17-25(18-16-23)26(28)24-13-11-10-12-14-24;/h10-18H,4-9,19-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (4-benzoylphenyl)methyl-tributylazanium bromide?
(4-benzoylphenyl)methyl-tributylazanium bromide has a molecular weight of 460.50 g/mol, XLogP of 3.64, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl-tributylazanium bromide is sourced from PubChem (CID 53431841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).