trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide

C8H16BrNO2 — CID 174991969

IUPACtrimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide
SMILESC[N+](C)(C)CCOCC=C=O.[Br-]
InChIInChI=1S/C8H16NO2.BrH/c1-9(2,3)5-8-11-7-4-6-10;/h4H,5,7-8H2,1-3H3;1H/q+1;/p-1
InChIKeyGDZTVUOXJMHVLW-UHFFFAOYSA-M
MW238.12 g/mol
LogP-2.90
Rot. Bonds5

About trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide

trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide (PubChem CID 174991969) has the molecular formula C8H16BrNO2 and a molecular weight of 238.12 g/mol. Its IUPAC name is trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide.

Molecular Properties

Compound Nametrimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide
PubChem CID174991969
Molecular FormulaC8H16BrNO2
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Nametrimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide
SMILESC[N+](C)(C)CCOCC=C=O.[Br-]
InChIInChI=1S/C8H16NO2.BrH/c1-9(2,3)5-8-11-7-4-6-10;/h4H,5,7-8H2,1-3H3;1H/q+1;/p-1
InChIKeyGDZTVUOXJMHVLW-UHFFFAOYSA-M
XLogP-2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 5-2.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide?
The IUPAC name of trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide (CID 174991969) is trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide.
What is the SMILES notation for trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide?
The canonical SMILES for trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide is C[N+](C)(C)CCOCC=C=O.[Br-].
What is the InChIKey of trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide?
The InChIKey is GDZTVUOXJMHVLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO2.BrH/c1-9(2,3)5-8-11-7-4-6-10;/h4H,5,7-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide?
trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide has a molecular weight of 238.12 g/mol, XLogP of -2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide is sourced from PubChem (CID 174991969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).