7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium

C35H57N4O2+ — CID 139404927

IUPAC7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
SMILESCCCCN(CCCCCCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C35H56N4O2/c1-8-11-23-38(26-32(40)36-34-28(4)19-17-20-29(34)5)24-15-13-12-14-16-25-39(9-2,10-3)27-33(41)37-35-30(6)21-18-22-31(35)7/h17-22H,8-16,23-27H2,1-7H3,(H-,36,37,40,41)/p+1
InChIKeyPQPOOXDOEXYCAT-UHFFFAOYSA-O
MW565.87 g/mol
LogP7.41
Rot. Bonds19

About 7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium

7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium (PubChem CID 139404927) has the molecular formula C35H57N4O2+ and a molecular weight of 565.87 g/mol. Its IUPAC name is 7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium.

Molecular Properties

Compound Name7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
PubChem CID139404927
Molecular FormulaC35H57N4O2+
Molecular Weight565.87 g/mol
Exact Mass565.45
IUPAC Name7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
SMILESCCCCN(CCCCCCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C35H56N4O2/c1-8-11-23-38(26-32(40)36-34-28(4)19-17-20-29(34)5)24-15-13-12-14-16-25-39(9-2,10-3)27-33(41)37-35-30(6)21-18-22-31(35)7/h17-22H,8-16,23-27H2,1-7H3,(H-,36,37,40,41)/p+1
InChIKeyPQPOOXDOEXYCAT-UHFFFAOYSA-O
XLogP7.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.87
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium with MolForge

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium
CID 139405008
[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
CID 10007182
[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]-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-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]heptylamino]-N-(2,6-dimethylphenyl)acetamide
CID 155395021
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]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium
CID 139407066
N-(2-amino-6-methylphenyl)-2-[butyl(ethyl)amino]acetamide
CID 43375741
2-[butyl-[2-(diethylamino)ethyl]amino]-N-(2-chloro-6-methylphenyl)acetamide;hydrochloride
CID 138396783

Frequently Asked Questions

What is the IUPAC name of 7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
The IUPAC name of 7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium (CID 139404927) is 7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium.
What is the SMILES notation for 7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
The canonical SMILES for 7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium is CCCCN(CCCCCCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of 7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
The InChIKey is PQPOOXDOEXYCAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H56N4O2/c1-8-11-23-38(26-32(40)36-34-28(4)19-17-20-29(34)5)24-15-13-12-14-16-25-39(9-2,10-3)27-33(41)37-35-30(6)21-18-22-31(35)7/h17-22H,8-16,23-27H2,1-7H3,(H-,36,37,40,41)/p+1.
What are the key properties of 7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium has a molecular weight of 565.87 g/mol, XLogP of 7.41, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium is sourced from PubChem (CID 139404927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).