[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium

C31H49N4O2+ — CID 139405008

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium
SMILESCCCN(CCCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C31H48N4O2/c1-8-19-34(22-28(36)32-30-24(4)15-13-16-25(30)5)20-11-12-21-35(9-2,10-3)23-29(37)33-31-26(6)17-14-18-27(31)7/h13-18H,8-12,19-23H2,1-7H3,(H-,32,33,36,37)/p+1
InChIKeyCPKFGPWKZRXOEX-UHFFFAOYSA-O
MW509.76 g/mol
LogP5.85
Rot. Bonds15

About [2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium (PubChem CID 139405008) has the molecular formula C31H49N4O2+ and a molecular weight of 509.76 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium
PubChem CID139405008
Molecular FormulaC31H49N4O2+
Molecular Weight509.76 g/mol
Exact Mass509.39
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium
SMILESCCCN(CCCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C31H48N4O2/c1-8-19-34(22-28(36)32-30-24(4)15-13-16-25(30)5)20-11-12-21-35(9-2,10-3)23-29(37)33-31-26(6)17-14-18-27(31)7/h13-18H,8-12,19-23H2,1-7H3,(H-,32,33,36,37)/p+1
InChIKeyCPKFGPWKZRXOEX-UHFFFAOYSA-O
XLogP5.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.76
LogP ≤ 55.85
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 [2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium with MolForge

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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-(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]-dodecyl-diethylazanium
CID 10007182
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium
CID 139407066
2-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]heptylamino]-N-(2,6-dimethylphenyl)acetamide
CID 155395021
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
N-(2-amino-6-methylphenyl)-2-(dipropylamino)acetamide
CID 43375546
[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium
CID 139406965
N-(2,6-dimethylphenyl)-2-[5-[2-(2-oxoethylamino)ethylamino]pentyl-propylamino]acetamide
CID 155395195
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium
CID 155395095
2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 130180537

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium (CID 139405008) is [2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium is CCCN(CCCC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium?
The InChIKey is CPKFGPWKZRXOEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H48N4O2/c1-8-19-34(22-28(36)32-30-24(4)15-13-16-25(30)5)20-11-12-21-35(9-2,10-3)23-29(37)33-31-26(6)17-14-18-27(31)7/h13-18H,8-12,19-23H2,1-7H3,(H-,32,33,36,37)/p+1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium has a molecular weight of 509.76 g/mol, XLogP of 5.85, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium is sourced from PubChem (CID 139405008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).