ethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide

C23H48BrNO2 — CID 86630324

IUPACethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide
SMILESC=CC(=O)OCC.CCCCCCCCCCCCCCCC[NH+](C)C.[Br-]
InChIInChI=1S/C18H39N.C5H8O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3;1-3-5(6)7-4-2;/h4-18H2,1-3H3;3H,1,4H2,2H3;1H
InChIKeyCELQFNZYOXEHBK-UHFFFAOYSA-N
MW450.55 g/mol
LogP2.35
Rot. Bonds17

About ethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide

ethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide (PubChem CID 86630324) has the molecular formula C23H48BrNO2 and a molecular weight of 450.55 g/mol. Its IUPAC name is ethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide.

Molecular Properties

Compound Nameethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide
PubChem CID86630324
Molecular FormulaC23H48BrNO2
Molecular Weight450.55 g/mol
Exact Mass449.29
IUPAC Nameethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide
SMILESC=CC(=O)OCC.CCCCCCCCCCCCCCCC[NH+](C)C.[Br-]
InChIInChI=1S/C18H39N.C5H8O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3;1-3-5(6)7-4-2;/h4-18H2,1-3H3;3H,1,4H2,2H3;1H
InChIKeyCELQFNZYOXEHBK-UHFFFAOYSA-N
XLogP2.35
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide?
The IUPAC name of ethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide (CID 86630324) is ethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide.
What is the SMILES notation for ethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide?
The canonical SMILES for ethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide is C=CC(=O)OCC.CCCCCCCCCCCCCCCC[NH+](C)C.[Br-].
What is the InChIKey of ethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide?
The InChIKey is CELQFNZYOXEHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C5H8O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3;1-3-5(6)7-4-2;/h4-18H2,1-3H3;3H,1,4H2,2H3;1H.
What are the key properties of ethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide?
ethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide has a molecular weight of 450.55 g/mol, XLogP of 2.35, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;hexadecyl(dimethyl)azanium;bromide is sourced from PubChem (CID 86630324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).