dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide

C23H40BrNO — CID 21149420

IUPACdodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)C(C)C(=O)c1ccccc1.[Br-]
InChIInChI=1S/C23H40NO.BrH/c1-5-6-7-8-9-10-11-12-13-17-20-24(3,4)21(2)23(25)22-18-15-14-16-19-22;/h14-16,18-19,21H,5-13,17,20H2,1-4H3;1H/q+1;/p-1
InChIKeyBWLHHTQHGKWCGX-UHFFFAOYSA-M
MW426.48 g/mol
LogP3.26
Rot. Bonds14

About dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide

dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide (PubChem CID 21149420) has the molecular formula C23H40BrNO and a molecular weight of 426.48 g/mol. Its IUPAC name is dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide.

Molecular Properties

Compound Namedodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide
PubChem CID21149420
Molecular FormulaC23H40BrNO
Molecular Weight426.48 g/mol
Exact Mass425.23
IUPAC Namedodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)C(C)C(=O)c1ccccc1.[Br-]
InChIInChI=1S/C23H40NO.BrH/c1-5-6-7-8-9-10-11-12-13-17-20-24(3,4)21(2)23(25)22-18-15-14-16-19-22;/h14-16,18-19,21H,5-13,17,20H2,1-4H3;1H/q+1;/p-1
InChIKeyBWLHHTQHGKWCGX-UHFFFAOYSA-M
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.26
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'}

Analyze dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565
dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
dimethyl-nonyl-(1-phenylpropan-2-yl)azanium
CID 67563494
benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
CID 174769082
hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium
CID 139643433
dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide
CID 139950584
hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 102112051
2-pentyl-1-phenylheptan-1-one
CID 67882345
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
1-phenyl-2-sulfanyldecan-1-one
CID 86186359
2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one
CID 141148045

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide?
The IUPAC name of dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide (CID 21149420) is dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide.
What is the SMILES notation for dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide?
The canonical SMILES for dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide is CCCCCCCCCCCC[N+](C)(C)C(C)C(=O)c1ccccc1.[Br-].
What is the InChIKey of dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide?
The InChIKey is BWLHHTQHGKWCGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H40NO.BrH/c1-5-6-7-8-9-10-11-12-13-17-20-24(3,4)21(2)23(25)22-18-15-14-16-19-22;/h14-16,18-19,21H,5-13,17,20H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide?
dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide has a molecular weight of 426.48 g/mol, XLogP of 3.26, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide is sourced from PubChem (CID 21149420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).