dimethyl-(3-oxopent-4-enyl)-pentylazanium

C12H24NO+ — CID 22066563

IUPACdimethyl-(3-oxopent-4-enyl)-pentylazanium
SMILESC=CC(=O)CC[N+](C)(C)CCCCC
InChIInChI=1S/C12H24NO/c1-5-7-8-10-13(3,4)11-9-12(14)6-2/h6H,2,5,7-11H2,1,3-4H3/q+1
InChIKeyJBSWBXLSUVFCKQ-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.40
Rot. Bonds8

About dimethyl-(3-oxopent-4-enyl)-pentylazanium

dimethyl-(3-oxopent-4-enyl)-pentylazanium (PubChem CID 22066563) has the molecular formula C12H24NO+ and a molecular weight of 198.33 g/mol. Its IUPAC name is dimethyl-(3-oxopent-4-enyl)-pentylazanium.

Molecular Properties

Compound Namedimethyl-(3-oxopent-4-enyl)-pentylazanium
PubChem CID22066563
Molecular FormulaC12H24NO+
Molecular Weight198.33 g/mol
Exact Mass198.19
IUPAC Namedimethyl-(3-oxopent-4-enyl)-pentylazanium
SMILESC=CC(=O)CC[N+](C)(C)CCCCC
InChIInChI=1S/C12H24NO/c1-5-7-8-10-13(3,4)11-9-12(14)6-2/h6H,2,5,7-11H2,1,3-4H3/q+1
InChIKeyJBSWBXLSUVFCKQ-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Heptyl-2,3-dihydropyridin-4-one
CID 16060801
Trimethyl-(4-methyl-3-oxopent-4-enyl)azanium
CID 20231510
N,N,N-Trimethyl-3-oxopent-4-en-1-aminium chloride
CID 22228770
2-(Methacryloyl) ethyltrimethylammonium chloride
CID 22228773
Demm-I
CID 23154909
7-[1-Fluoroethyl(methyl)amino]hept-1-en-3-one
CID 118592662
Acrylethyl trimethyl ammonium bromide
CID 129881505
beta-methacryloylethyl-N-dimethyl(allyl)ammonium bromide
CID 129881683
5-(Dimethylamino)pent-1-en-3-one
CID 10176144
5-(Diethylamino)-2-methylpent-1-en-3-one
CID 18510002
5-(Diethylamino)-1-penten-3-one
CID 20197837
1-Pent-4-enylpiperidin-4-one
CID 21249276

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-oxopent-4-enyl)-pentylazanium?
The IUPAC name of dimethyl-(3-oxopent-4-enyl)-pentylazanium (CID 22066563) is dimethyl-(3-oxopent-4-enyl)-pentylazanium.
What is the SMILES notation for dimethyl-(3-oxopent-4-enyl)-pentylazanium?
The canonical SMILES for dimethyl-(3-oxopent-4-enyl)-pentylazanium is C=CC(=O)CC[N+](C)(C)CCCCC.
What is the InChIKey of dimethyl-(3-oxopent-4-enyl)-pentylazanium?
The InChIKey is JBSWBXLSUVFCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO/c1-5-7-8-10-13(3,4)11-9-12(14)6-2/h6H,2,5,7-11H2,1,3-4H3/q+1.
What are the key properties of dimethyl-(3-oxopent-4-enyl)-pentylazanium?
dimethyl-(3-oxopent-4-enyl)-pentylazanium has a molecular weight of 198.33 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-oxopent-4-enyl)-pentylazanium is sourced from PubChem (CID 22066563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).