(2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium

C8H17N2O+ — CID 71318202

IUPAC(2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium
SMILESCC=CC[N+](C)(C)CC(N)=O
InChIInChI=1S/C8H16N2O/c1-4-5-6-10(2,3)7-8(9)11/h4-5H,6-7H2,1-3H3,(H-,9,11)/p+1
InChIKeyBBAQQIZKLYHXTH-UHFFFAOYSA-O
MW157.24 g/mol
LogP0.12
Rot. Bonds4

About (2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium

(2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium (PubChem CID 71318202) has the molecular formula C8H17N2O+ and a molecular weight of 157.24 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium.

Molecular Properties

Compound Name(2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium
PubChem CID71318202
Molecular FormulaC8H17N2O+
Molecular Weight157.24 g/mol
Exact Mass157.13
IUPAC Name(2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium
SMILESCC=CC[N+](C)(C)CC(N)=O
InChIInChI=1S/C8H16N2O/c1-4-5-6-10(2,3)7-8(9)11/h4-5H,6-7H2,1-3H3,(H-,9,11)/p+1
InChIKeyBBAQQIZKLYHXTH-UHFFFAOYSA-O
XLogP0.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide
CID 10518233
but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 4262602
(2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide
CID 21465022
(E)-hept-5-enamide
CID 18415105
3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142648310
(Z)-non-7-enamide
CID 5365368
(E,3S,4R)-3,4-dimethyloct-6-enamide
CID 89087152
3-[(E)-but-2-enoxy]propanamide
CID 62276924
carbamic acid;(E)-hex-2-ene
CID 174912639
(2-amino-2-oxoethyl)-bis(2-hydroxyethyl)-methylazanium
CID 58954985
(E)-2-methylhex-4-enamide
CID 126589197
(E)-3-hydroxyhex-4-enamide
CID 11083908

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium?
The IUPAC name of (2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium (CID 71318202) is (2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium.
What is the SMILES notation for (2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium?
The canonical SMILES for (2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium is CC=CC[N+](C)(C)CC(N)=O.
What is the InChIKey of (2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium?
The InChIKey is BBAQQIZKLYHXTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16N2O/c1-4-5-6-10(2,3)7-8(9)11/h4-5H,6-7H2,1-3H3,(H-,9,11)/p+1.
What are the key properties of (2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium?
(2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium has a molecular weight of 157.24 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl)-but-2-enyl-dimethylazanium is sourced from PubChem (CID 71318202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).