[4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium

C11H20N3O4+ — CID 90239142

IUPAC[4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium
SMILESCN(C)C(=O)CNC(=O)CC(=O)C(=O)[N+](C)(C)C
InChIInChI=1S/C11H19N3O4/c1-13(2)10(17)7-12-9(16)6-8(15)11(18)14(3,4)5/h6-7H2,1-5H3/p+1
InChIKeyWPSITJIDHBFMOD-UHFFFAOYSA-O
MW258.30 g/mol
LogP-1.62
Rot. Bonds5

About [4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium

[4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium (PubChem CID 90239142) has the molecular formula C11H20N3O4+ and a molecular weight of 258.30 g/mol. Its IUPAC name is [4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium
PubChem CID90239142
Molecular FormulaC11H20N3O4+
Molecular Weight258.30 g/mol
Exact Mass258.14
IUPAC Name[4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium
SMILESCN(C)C(=O)CNC(=O)CC(=O)C(=O)[N+](C)(C)C
InChIInChI=1S/C11H19N3O4/c1-13(2)10(17)7-12-9(16)6-8(15)11(18)14(3,4)5/h6-7H2,1-5H3/p+1
InChIKeyWPSITJIDHBFMOD-UHFFFAOYSA-O
XLogP-1.62
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypropanamide
CID 20719167
5-bromo-N-[2-(dimethylamino)-2-oxoethyl]pentanamide
CID 107907997
2-[[2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]acetyl]amino]acetic acid
CID 61197433
(3R)-N-[2-(dimethylamino)-2-oxoethyl]-3,5-dimethylhexanamide
CID 95211996
5-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methyl-5-oxopentanoic acid
CID 62963822
N-[2-(dimethylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 60667715
N-[2-(dimethylamino)-2-oxoethyl]-4-oxo-4-phenylbutanamide
CID 9480707
N-[2-(dimethylamino)-2-oxoethyl]-4-pyrrolidin-1-ylpentanamide
CID 131892803
ethyl N-[2-(dimethylamino)-2-oxoethyl]carbamate
CID 60652344
2-(1-aminocyclopentyl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 64686359
N-[2-(dimethylamino)-2-oxoethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 31337042
N-[2-(dimethylamino)-2-oxoethyl]-2-(4-nitrophenyl)acetamide
CID 9480592

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium?
The IUPAC name of [4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium (CID 90239142) is [4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium.
What is the SMILES notation for [4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium?
The canonical SMILES for [4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium is CN(C)C(=O)CNC(=O)CC(=O)C(=O)[N+](C)(C)C.
What is the InChIKey of [4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium?
The InChIKey is WPSITJIDHBFMOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19N3O4/c1-13(2)10(17)7-12-9(16)6-8(15)11(18)14(3,4)5/h6-7H2,1-5H3/p+1.
What are the key properties of [4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium?
[4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium has a molecular weight of 258.30 g/mol, XLogP of -1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-dioxobutanoyl]-trimethylazanium is sourced from PubChem (CID 90239142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).