[3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium

C19H30NO+ — CID 2775391

IUPAC[3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium
SMILESCCC[N+](C=CC(=O)c1ccc(C)cc1)(CCC)CCC
InChIInChI=1S/C19H30NO/c1-5-13-20(14-6-2,15-7-3)16-12-19(21)18-10-8-17(4)9-11-18/h8-12,16H,5-7,13-15H2,1-4H3/q+1
InChIKeyWLHXPVNMCUEMGD-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.74
Rot. Bonds9

About [3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium

[3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium (PubChem CID 2775391) has the molecular formula C19H30NO+ and a molecular weight of 288.46 g/mol. Its IUPAC name is [3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium.

Molecular Properties

Compound Name[3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium
PubChem CID2775391
Molecular FormulaC19H30NO+
Molecular Weight288.46 g/mol
Exact Mass288.23
IUPAC Name[3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium
SMILESCCC[N+](C=CC(=O)c1ccc(C)cc1)(CCC)CCC
InChIInChI=1S/C19H30NO/c1-5-13-20(14-6-2,15-7-3)16-12-19(21)18-10-8-17(4)9-11-18/h8-12,16H,5-7,13-15H2,1-4H3/q+1
InChIKeyWLHXPVNMCUEMGD-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.74
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 [3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium with MolForge

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

Launch Full Analysis

Related Compounds

[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium
CID 2780526
triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride
CID 15193812
(Z)-1-(4-methylphenyl)pent-2-en-1-one
CID 11672749
[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium
CID 6138689
triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride
CID 72737997
(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 5370790
(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
CID 15563567
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one
CID 142144913
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium?
The IUPAC name of [3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium (CID 2775391) is [3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium.
What is the SMILES notation for [3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium?
The canonical SMILES for [3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium is CCC[N+](C=CC(=O)c1ccc(C)cc1)(CCC)CCC.
What is the InChIKey of [3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium?
The InChIKey is WLHXPVNMCUEMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NO/c1-5-13-20(14-6-2,15-7-3)16-12-19(21)18-10-8-17(4)9-11-18/h8-12,16H,5-7,13-15H2,1-4H3/q+1.
What are the key properties of [3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium?
[3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium has a molecular weight of 288.46 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium is sourced from PubChem (CID 2775391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).