diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide

C12H24BrNO2 — CID 141387980

IUPACdiethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide
SMILESC=CC(=O)OCC[N+](CC)(CC)C(C)C.[Br-]
InChIInChI=1S/C12H24NO2.BrH/c1-6-12(14)15-10-9-13(7-2,8-3)11(4)5;/h6,11H,1,7-10H2,2-5H3;1H/q+1;/p-1
InChIKeyRINYGFKYFADBAN-UHFFFAOYSA-M
MW294.23 g/mol
LogP-1.02
Rot. Bonds7

About diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide

diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide (PubChem CID 141387980) has the molecular formula C12H24BrNO2 and a molecular weight of 294.23 g/mol. Its IUPAC name is diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide.

Molecular Properties

Compound Namediethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide
PubChem CID141387980
Molecular FormulaC12H24BrNO2
Molecular Weight294.23 g/mol
Exact Mass293.10
IUPAC Namediethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide
SMILESC=CC(=O)OCC[N+](CC)(CC)C(C)C.[Br-]
InChIInChI=1S/C12H24NO2.BrH/c1-6-12(14)15-10-9-13(7-2,8-3)11(4)5;/h6,11H,1,7-10H2,2-5H3;1H/q+1;/p-1
InChIKeyRINYGFKYFADBAN-UHFFFAOYSA-M
XLogP-1.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 86070106
2-(2-aminopropoxy)ethyl prop-2-enoate
CID 54040503
2-butoxyethyl prop-2-enoate;2-hydroxypropyl prop-2-enoate
CID 88684060
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
CID 54323618
triethyl(3-prop-2-enoyloxypropyl)azanium iodide
CID 141332057
4-methylhexyl prop-2-enoate
CID 58980362
2-(2-bromopropoxy)ethyl prop-2-enoate
CID 57007921
2-(dimethylamino)propyl prop-2-enoate;prop-2-enoic acid
CID 154945547
2-(2-hydroperoxypropoxy)ethyl prop-2-enoate
CID 118433563
ethoxy-dimethyl-(2-prop-2-enoyloxyethyl)azanium chloride
CID 174937508
2-hydroxypropyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 87645006

Frequently Asked Questions

What is the IUPAC name of diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide?
The IUPAC name of diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide (CID 141387980) is diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide.
What is the SMILES notation for diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide?
The canonical SMILES for diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide is C=CC(=O)OCC[N+](CC)(CC)C(C)C.[Br-].
What is the InChIKey of diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide?
The InChIKey is RINYGFKYFADBAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO2.BrH/c1-6-12(14)15-10-9-13(7-2,8-3)11(4)5;/h6,11H,1,7-10H2,2-5H3;1H/q+1;/p-1.
What are the key properties of diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide?
diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide has a molecular weight of 294.23 g/mol, XLogP of -1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide is sourced from PubChem (CID 141387980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).