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

C8H16ClNO2 — CID 87563624

IUPACtrimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium chloride
SMILESC[N+](C)(C)CCOCC=C=O.[Cl-]
InChIInChI=1S/C8H16NO2.ClH/c1-9(2,3)5-8-11-7-4-6-10;/h4H,5,7-8H2,1-3H3;1H/q+1;/p-1
InChIKeyRKAVWFFOCOIXCW-UHFFFAOYSA-M
MW193.67 g/mol
LogP-2.90
Rot. Bonds5

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

trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium chloride (PubChem CID 87563624) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium chloride
PubChem CID87563624
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Nametrimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium chloride
SMILESC[N+](C)(C)CCOCC=C=O.[Cl-]
InChIInChI=1S/C8H16NO2.ClH/c1-9(2,3)5-8-11-7-4-6-10;/h4H,5,7-8H2,1-3H3;1H/q+1;/p-1
InChIKeyRKAVWFFOCOIXCW-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 ≤ 500193.67
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 chloride?
The IUPAC name of trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium chloride (CID 87563624) is trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium chloride is C[N+](C)(C)CCOCC=C=O.[Cl-].
What is the InChIKey of trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium chloride?
The InChIKey is RKAVWFFOCOIXCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO2.ClH/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 chloride?
trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium chloride has a molecular weight of 193.67 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 chloride is sourced from PubChem (CID 87563624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).