benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride

C21H29ClN2O — CID 15487

IUPACbenzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
SMILESCC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H28N2O.ClH/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;/h7-14H,5-6,15-16H2,1-4H3;1H
InChIKeyYNQALPDYZRNHNK-UHFFFAOYSA-N
MW360.93 g/mol
LogP1.30
Rot. Bonds7

About benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride

benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride (PubChem CID 15487) has the molecular formula C21H29ClN2O and a molecular weight of 360.93 g/mol. Its IUPAC name is benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride.

Molecular Properties

Compound Namebenzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
PubChem CID15487
Molecular FormulaC21H29ClN2O
Molecular Weight360.93 g/mol
Exact Mass360.20
IUPAC Namebenzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
SMILESCC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H28N2O.ClH/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;/h7-14H,5-6,15-16H2,1-4H3;1H
InChIKeyYNQALPDYZRNHNK-UHFFFAOYSA-N
XLogP1.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 51.30
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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Related Compounds

[4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 155694476
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]-ethyl-methylazanium chloride
CID 87461534
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide
CID 134249035
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride
CID 21463
[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
CID 10007182
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylacetamide
CID 7676704
[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium
CID 139406965
[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium
CID 139405008
2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 130180537
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
CID 130180090

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride?
The IUPAC name of benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride (CID 15487) is benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride.
What is the SMILES notation for benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride?
The canonical SMILES for benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride is CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride?
The InChIKey is YNQALPDYZRNHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O.ClH/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;/h7-14H,5-6,15-16H2,1-4H3;1H.
What are the key properties of benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride?
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride has a molecular weight of 360.93 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride is sourced from PubChem (CID 15487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).