but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium

C15H22NO2+ — CID 4262602

IUPACbut-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCC=CC[N+](C)(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C15H22NO2/c1-4-5-11-16(2,3)12-15(17)18-13-14-9-7-6-8-10-14/h4-10H,11-13H2,1-3H3/q+1
InChIKeyZIQATPGVAMLUDH-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.38
Rot. Bonds6

About but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium

but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium (PubChem CID 4262602) has the molecular formula C15H22NO2+ and a molecular weight of 248.35 g/mol. Its IUPAC name is but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium.

Molecular Properties

Compound Namebut-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
PubChem CID4262602
Molecular FormulaC15H22NO2+
Molecular Weight248.35 g/mol
Exact Mass248.16
IUPAC Namebut-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCC=CC[N+](C)(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C15H22NO2/c1-4-5-11-16(2,3)12-15(17)18-13-14-9-7-6-8-10-14/h4-10H,11-13H2,1-3H3/q+1
InChIKeyZIQATPGVAMLUDH-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The IUPAC name of but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium (CID 4262602) is but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium.
What is the SMILES notation for but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The canonical SMILES for but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium is CC=CC[N+](C)(C)CC(=O)OCc1ccccc1.
What is the InChIKey of but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The InChIKey is ZIQATPGVAMLUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO2/c1-4-5-11-16(2,3)12-15(17)18-13-14-9-7-6-8-10-14/h4-10H,11-13H2,1-3H3/q+1.
What are the key properties of but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium has a molecular weight of 248.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium is sourced from PubChem (CID 4262602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).