2,3-dibromopropyl-dimethyl-phenacylazanium

C13H18Br2NO+ — CID 3110664

IUPAC2,3-dibromopropyl-dimethyl-phenacylazanium
SMILESC[N+](C)(CC(=O)c1ccccc1)CC(Br)CBr
InChIInChI=1S/C13H18Br2NO/c1-16(2,9-12(15)8-14)10-13(17)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/q+1
InChIKeySRVZSPUBPBPNGZ-UHFFFAOYSA-N
MW364.10 g/mol
LogP3.10
Rot. Bonds6

About 2,3-dibromopropyl-dimethyl-phenacylazanium

2,3-dibromopropyl-dimethyl-phenacylazanium (PubChem CID 3110664) has the molecular formula C13H18Br2NO+ and a molecular weight of 364.10 g/mol. Its IUPAC name is 2,3-dibromopropyl-dimethyl-phenacylazanium.

Molecular Properties

Compound Name2,3-dibromopropyl-dimethyl-phenacylazanium
PubChem CID3110664
Molecular FormulaC13H18Br2NO+
Molecular Weight364.10 g/mol
Exact Mass361.97
IUPAC Name2,3-dibromopropyl-dimethyl-phenacylazanium
SMILESC[N+](C)(CC(=O)c1ccccc1)CC(Br)CBr
InChIInChI=1S/C13H18Br2NO/c1-16(2,9-12(15)8-14)10-13(17)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/q+1
InChIKeySRVZSPUBPBPNGZ-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.10
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trimethyl(phenacyl)azanium chloride
CID 10443212
dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium
CID 13104172
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
1-phenyl(111C)propan-1-one
CID 11159350
4-bromo-3-hydroxy-1-phenylbutan-1-one
CID 13032297
2-bromo-1-phenylethanone;hydrochloride
CID 172844250
methane;1-phenylpropan-1-one
CID 67638055
1-phenylpropan-1-one;zirconium
CID 173295106
4-bromo-1-phenyldecan-1-one
CID 69172735
2-bromo-1-phenylethanone;toluene
CID 142995126
1-phenylpropan-1-one;quinoline
CID 174570718
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromopropyl-dimethyl-phenacylazanium?
The IUPAC name of 2,3-dibromopropyl-dimethyl-phenacylazanium (CID 3110664) is 2,3-dibromopropyl-dimethyl-phenacylazanium.
What is the SMILES notation for 2,3-dibromopropyl-dimethyl-phenacylazanium?
The canonical SMILES for 2,3-dibromopropyl-dimethyl-phenacylazanium is C[N+](C)(CC(=O)c1ccccc1)CC(Br)CBr.
What is the InChIKey of 2,3-dibromopropyl-dimethyl-phenacylazanium?
The InChIKey is SRVZSPUBPBPNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2NO/c1-16(2,9-12(15)8-14)10-13(17)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/q+1.
What are the key properties of 2,3-dibromopropyl-dimethyl-phenacylazanium?
2,3-dibromopropyl-dimethyl-phenacylazanium has a molecular weight of 364.10 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromopropyl-dimethyl-phenacylazanium is sourced from PubChem (CID 3110664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).