(4-amino-4-oxobut-1-en-2-yl)-triethylazanium

C10H21N2O+ — CID 176967046

IUPAC(4-amino-4-oxobut-1-en-2-yl)-triethylazanium
SMILESC=C(CC(N)=O)[N+](CC)(CC)CC
InChIInChI=1S/C10H20N2O/c1-5-12(6-2,7-3)9(4)8-10(11)13/h4-8H2,1-3H3,(H-,11,13)/p+1
InChIKeyAWGMQYVTTRAOCQ-UHFFFAOYSA-O
MW185.29 g/mol
LogP1.25
Rot. Bonds6

About (4-amino-4-oxobut-1-en-2-yl)-triethylazanium

(4-amino-4-oxobut-1-en-2-yl)-triethylazanium (PubChem CID 176967046) has the molecular formula C10H21N2O+ and a molecular weight of 185.29 g/mol. Its IUPAC name is (4-amino-4-oxobut-1-en-2-yl)-triethylazanium.

Molecular Properties

Compound Name(4-amino-4-oxobut-1-en-2-yl)-triethylazanium
PubChem CID176967046
Molecular FormulaC10H21N2O+
Molecular Weight185.29 g/mol
Exact Mass185.16
IUPAC Name(4-amino-4-oxobut-1-en-2-yl)-triethylazanium
SMILESC=C(CC(N)=O)[N+](CC)(CC)CC
InChIInChI=1S/C10H20N2O/c1-5-12(6-2,7-3)9(4)8-10(11)13/h4-8H2,1-3H3,(H-,11,13)/p+1
InChIKeyAWGMQYVTTRAOCQ-UHFFFAOYSA-O
XLogP1.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobut-1-en-2-yl)-triethylazanium?
The IUPAC name of (4-amino-4-oxobut-1-en-2-yl)-triethylazanium (CID 176967046) is (4-amino-4-oxobut-1-en-2-yl)-triethylazanium.
What is the SMILES notation for (4-amino-4-oxobut-1-en-2-yl)-triethylazanium?
The canonical SMILES for (4-amino-4-oxobut-1-en-2-yl)-triethylazanium is C=C(CC(N)=O)[N+](CC)(CC)CC.
What is the InChIKey of (4-amino-4-oxobut-1-en-2-yl)-triethylazanium?
The InChIKey is AWGMQYVTTRAOCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2O/c1-5-12(6-2,7-3)9(4)8-10(11)13/h4-8H2,1-3H3,(H-,11,13)/p+1.
What are the key properties of (4-amino-4-oxobut-1-en-2-yl)-triethylazanium?
(4-amino-4-oxobut-1-en-2-yl)-triethylazanium has a molecular weight of 185.29 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobut-1-en-2-yl)-triethylazanium is sourced from PubChem (CID 176967046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).