trimethyl(4-oxohex-5-en-3-yl)azanium

C9H18NO+ — CID 18504371

IUPACtrimethyl(4-oxohex-5-en-3-yl)azanium
SMILESC=CC(=O)C(CC)[N+](C)(C)C
InChIInChI=1S/C9H18NO/c1-6-8(9(11)7-2)10(3,4)5/h7-8H,2,6H2,1,3-5H3/q+1
InChIKeyGZVWOQUJTIKWHS-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.23
Rot. Bonds4

About trimethyl(4-oxohex-5-en-3-yl)azanium

trimethyl(4-oxohex-5-en-3-yl)azanium (PubChem CID 18504371) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is trimethyl(4-oxohex-5-en-3-yl)azanium.

Molecular Properties

Compound Nametrimethyl(4-oxohex-5-en-3-yl)azanium
PubChem CID18504371
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Nametrimethyl(4-oxohex-5-en-3-yl)azanium
SMILESC=CC(=O)C(CC)[N+](C)(C)C
InChIInChI=1S/C9H18NO/c1-6-8(9(11)7-2)10(3,4)5/h7-8H,2,6H2,1,3-5H3/q+1
InChIKeyGZVWOQUJTIKWHS-UHFFFAOYSA-N
XLogP1.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trimethyl(4-oxohex-5-en-3-yl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl(4-oxohex-5-en-3-yl)azanium?
The IUPAC name of trimethyl(4-oxohex-5-en-3-yl)azanium (CID 18504371) is trimethyl(4-oxohex-5-en-3-yl)azanium.
What is the SMILES notation for trimethyl(4-oxohex-5-en-3-yl)azanium?
The canonical SMILES for trimethyl(4-oxohex-5-en-3-yl)azanium is C=CC(=O)C(CC)[N+](C)(C)C.
What is the InChIKey of trimethyl(4-oxohex-5-en-3-yl)azanium?
The InChIKey is GZVWOQUJTIKWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO/c1-6-8(9(11)7-2)10(3,4)5/h7-8H,2,6H2,1,3-5H3/q+1.
What are the key properties of trimethyl(4-oxohex-5-en-3-yl)azanium?
trimethyl(4-oxohex-5-en-3-yl)azanium has a molecular weight of 156.25 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(4-oxohex-5-en-3-yl)azanium is sourced from PubChem (CID 18504371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).