[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium

C26H47N2O+ — CID 10007182

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
SMILESCCCCCCCCCCCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C26H46N2O/c1-6-9-10-11-12-13-14-15-16-17-21-28(7-2,8-3)22-25(29)27-26-23(4)19-18-20-24(26)5/h18-20H,6-17,21-22H2,1-5H3/p+1
InChIKeyUIPZBMLILUKCBY-UHFFFAOYSA-O
MW403.68 g/mol
LogP7.02
Rot. Bonds16

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

[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium (PubChem CID 10007182) has the molecular formula C26H47N2O+ and a molecular weight of 403.68 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
PubChem CID10007182
Molecular FormulaC26H47N2O+
Molecular Weight403.68 g/mol
Exact Mass403.37
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
SMILESCCCCCCCCCCCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C26H46N2O/c1-6-9-10-11-12-13-14-15-16-17-21-28(7-2,8-3)22-25(29)27-26-23(4)19-18-20-24(26)5/h18-20H,6-17,21-22H2,1-5H3/p+1
InChIKeyUIPZBMLILUKCBY-UHFFFAOYSA-O
XLogP7.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.68
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 139404927
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]-triethylazanium
CID 3925
[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium
CID 139406965
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium
CID 139405008
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride
CID 21463
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 15487
[2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium
CID 139406977
[10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide
CID 162208774

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium (CID 10007182) is [2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium is CCCCCCCCCCCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium?
The InChIKey is UIPZBMLILUKCBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H46N2O/c1-6-9-10-11-12-13-14-15-16-17-21-28(7-2,8-3)22-25(29)27-26-23(4)19-18-20-24(26)5/h18-20H,6-17,21-22H2,1-5H3/p+1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium has a molecular weight of 403.68 g/mol, XLogP of 7.02, 16 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]-dodecyl-diethylazanium is sourced from PubChem (CID 10007182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).