[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride

C17H27ClN2O — CID 21463

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C.[Cl-]
InChIInChI=1S/C17H26N2O.ClH/c1-6-12-19(7-2,8-3)13-16(20)18-17-14(4)10-9-11-15(17)5;/h6,9-11H,1,7-8,12-13H2,2-5H3;1H
InChIKeyLCEBZNSOOSMNDL-UHFFFAOYSA-N
MW310.87 g/mol
LogP0.29
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride

[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride (PubChem CID 21463) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride
PubChem CID21463
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C.[Cl-]
InChIInChI=1S/C17H26N2O.ClH/c1-6-12-19(7-2,8-3)13-16(20)18-17-14(4)10-9-11-15(17)5;/h6,9-11H,1,7-8,12-13H2,2-5H3;1H
InChIKeyLCEBZNSOOSMNDL-UHFFFAOYSA-N
XLogP0.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 50.29
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

bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 15487
[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
CID 10007182
[4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 155694476
N-(2,6-dimethylphenyl)but-3-enamide
CID 90820575
[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium
CID 139406965
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride
CID 87461534
2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 130180537
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
CID 130180090
[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium
CID 139405008
7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 139404927

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride (CID 21463) is [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride is C=CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C.[Cl-].
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride?
The InChIKey is LCEBZNSOOSMNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-6-12-19(7-2,8-3)13-16(20)18-17-14(4)10-9-11-15(17)5;/h6,9-11H,1,7-8,12-13H2,2-5H3;1H.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride?
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride has a molecular weight of 310.87 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride is sourced from PubChem (CID 21463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).