[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium

C26H45N2O4+ — CID 130180090

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
SMILESCCCCCCCCCOC(=O)OCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C26H44N2O4/c1-6-9-10-11-12-13-14-19-31-26(30)32-20-18-28(7-2,8-3)21-24(29)27-25-22(4)16-15-17-23(25)5/h15-17H,6-14,18-21H2,1-5H3/p+1
InChIKeyBXRJGGFVXIFPSW-UHFFFAOYSA-O
MW449.66 g/mol
LogP6.00
Rot. Bonds16

About [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium (PubChem CID 130180090) has the molecular formula C26H45N2O4+ and a molecular weight of 449.66 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
PubChem CID130180090
Molecular FormulaC26H45N2O4+
Molecular Weight449.66 g/mol
Exact Mass449.34
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
SMILESCCCCCCCCCOC(=O)OCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C26H44N2O4/c1-6-9-10-11-12-13-14-19-31-26(30)32-20-18-28(7-2,8-3)21-24(29)27-25-22(4)16-15-17-23(25)5/h15-17H,6-14,18-21H2,1-5H3/p+1
InChIKeyBXRJGGFVXIFPSW-UHFFFAOYSA-O
XLogP6.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 130180537
[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
CID 10007182
diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline
CID 145006226
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]ethyl nonyl carbonate
CID 130251780
octadecyl N-(2,6-dimethylphenyl)carbamate
CID 10002058
7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 139404927
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-diethylazanium
CID 139405014
[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
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium (CID 130180090) is [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium is CCCCCCCCCOC(=O)OCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium?
The InChIKey is BXRJGGFVXIFPSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H44N2O4/c1-6-9-10-11-12-13-14-19-31-26(30)32-20-18-28(7-2,8-3)21-24(29)27-25-22(4)16-15-17-23(25)5/h15-17H,6-14,18-21H2,1-5H3/p+1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium has a molecular weight of 449.66 g/mol, XLogP of 6.00, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium is sourced from PubChem (CID 130180090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).