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

C8H16NO2+ — CID 87563625

IUPACtrimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium
SMILESC[N+](C)(C)CCOCC=C=O
InChIInChI=1S/C8H16NO2/c1-9(2,3)5-8-11-7-4-6-10/h4H,5,7-8H2,1-3H3/q+1
InChIKeyGUPJYAVSNWCCAB-UHFFFAOYSA-N
MW158.22 g/mol
LogP0.10
Rot. Bonds5

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

trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium (PubChem CID 87563625) has the molecular formula C8H16NO2+ and a molecular weight of 158.22 g/mol. Its IUPAC name is trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium
PubChem CID87563625
Molecular FormulaC8H16NO2+
Molecular Weight158.22 g/mol
Exact Mass158.12
IUPAC Nametrimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium
SMILESC[N+](C)(C)CCOCC=C=O
InChIInChI=1S/C8H16NO2/c1-9(2,3)5-8-11-7-4-6-10/h4H,5,7-8H2,1-3H3/q+1
InChIKeyGUPJYAVSNWCCAB-UHFFFAOYSA-N
XLogP0.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.10
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?
The IUPAC name of trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium (CID 87563625) is trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium is C[N+](C)(C)CCOCC=C=O.
What is the InChIKey of trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium?
The InChIKey is GUPJYAVSNWCCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO2/c1-9(2,3)5-8-11-7-4-6-10/h4H,5,7-8H2,1-3H3/q+1.
What are the key properties of trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium?
trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium has a molecular weight of 158.22 g/mol, XLogP of 0.10, 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 is sourced from PubChem (CID 87563625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).