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

C27H47N2O4+ — CID 130180537

IUPAC2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
SMILESCCCCCCCCCCOC(=O)OCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C27H46N2O4/c1-6-9-10-11-12-13-14-15-20-32-27(31)33-21-19-29(7-2,8-3)22-25(30)28-26-23(4)17-16-18-24(26)5/h16-18H,6-15,19-22H2,1-5H3/p+1
InChIKeyVEBQCRYWBGBUNX-UHFFFAOYSA-O
MW463.68 g/mol
LogP6.39
Rot. Bonds17

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

2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium (PubChem CID 130180537) has the molecular formula C27H47N2O4+ and a molecular weight of 463.68 g/mol. Its IUPAC name is 2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium.

Molecular Properties

Compound Name2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
PubChem CID130180537
Molecular FormulaC27H47N2O4+
Molecular Weight463.68 g/mol
Exact Mass463.35
IUPAC Name2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
SMILESCCCCCCCCCCOC(=O)OCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C27H46N2O4/c1-6-9-10-11-12-13-14-15-20-32-27(31)33-21-19-29(7-2,8-3)22-25(30)28-26-23(4)17-16-18-24(26)5/h16-18H,6-15,19-22H2,1-5H3/p+1
InChIKeyVEBQCRYWBGBUNX-UHFFFAOYSA-O
XLogP6.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.68
LogP ≤ 56.39
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-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
CID 130180090
[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-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
The IUPAC name of 2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium (CID 130180537) is 2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium.
What is the SMILES notation for 2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
The canonical SMILES for 2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium is CCCCCCCCCCOC(=O)OCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of 2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
The InChIKey is VEBQCRYWBGBUNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H46N2O4/c1-6-9-10-11-12-13-14-15-20-32-27(31)33-21-19-29(7-2,8-3)22-25(30)28-26-23(4)17-16-18-24(26)5/h16-18H,6-15,19-22H2,1-5H3/p+1.
What are the key properties of 2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium has a molecular weight of 463.68 g/mol, XLogP of 6.39, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium is sourced from PubChem (CID 130180537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).