trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium

C10H18NO2+ — CID 19367479

IUPACtrimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium
SMILESC=C(C)C(=O)C(=O)CC[N+](C)(C)C
InChIInChI=1S/C10H18NO2/c1-8(2)10(13)9(12)6-7-11(3,4)5/h1,6-7H2,2-5H3/q+1
InChIKeyWLWNFXJRANPDMR-UHFFFAOYSA-N
MW184.26 g/mol
LogP0.80
Rot. Bonds5

About trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium

trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium (PubChem CID 19367479) has the molecular formula C10H18NO2+ and a molecular weight of 184.26 g/mol. Its IUPAC name is trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium.

Molecular Properties

Compound Nametrimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium
PubChem CID19367479
Molecular FormulaC10H18NO2+
Molecular Weight184.26 g/mol
Exact Mass184.13
IUPAC Nametrimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium
SMILESC=C(C)C(=O)C(=O)CC[N+](C)(C)C
InChIInChI=1S/C10H18NO2/c1-8(2)10(13)9(12)6-7-11(3,4)5/h1,6-7H2,2-5H3/q+1
InChIKeyWLWNFXJRANPDMR-UHFFFAOYSA-N
XLogP0.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

trimethyl-(6-methyl-5-oxohept-6-enyl)azanium chloride
CID 159451714
azane;trimethyl-(5-methyl-4-oxohex-5-enyl)azanium;chloride;hydrochloride
CID 175413934
trimethyl(3-oxobutyl)azanium;hydrobromide
CID 126960673
bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride
CID 160769197
2-methylprop-2-enamide;trimethyl(propyl)azanium;hydroxide
CID 23175266
2-methylprop-2-enamide;trimethyl(propyl)azanium;bromide
CID 172726865
bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate
CID 19069947
(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium
CID 87247999
trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;hydroiodide
CID 118388931
2-amino-8-methyl-6,7-dioxonon-8-enoic acid
CID 58271873
2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate;hydrochloride
CID 175459038
methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate
CID 87993839

Frequently Asked Questions

What is the IUPAC name of trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium?
The IUPAC name of trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium (CID 19367479) is trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium.
What is the SMILES notation for trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium?
The canonical SMILES for trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium is C=C(C)C(=O)C(=O)CC[N+](C)(C)C.
What is the InChIKey of trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium?
The InChIKey is WLWNFXJRANPDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO2/c1-8(2)10(13)9(12)6-7-11(3,4)5/h1,6-7H2,2-5H3/q+1.
What are the key properties of trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium?
trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium has a molecular weight of 184.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium is sourced from PubChem (CID 19367479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).