[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium

C35H57N4O4+ — CID 139407066

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium
SMILESCCCN(CCOCCOCC[N+](CCC)(CCC)CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C35H56N4O4/c1-8-17-38(26-32(40)36-34-28(4)13-11-14-29(34)5)18-22-42-24-25-43-23-21-39(19-9-2,20-10-3)27-33(41)37-35-30(6)15-12-16-31(35)7/h11-16H,8-10,17-27H2,1-7H3,(H-,36,37,40,41)/p+1
InChIKeyCONNDBWZUSNJHZ-UHFFFAOYSA-O
MW597.87 g/mol
LogP5.88
Rot. Bonds21

About [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium (PubChem CID 139407066) has the molecular formula C35H57N4O4+ and a molecular weight of 597.87 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium
PubChem CID139407066
Molecular FormulaC35H57N4O4+
Molecular Weight597.87 g/mol
Exact Mass597.44
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium
SMILESCCCN(CCOCCOCC[N+](CCC)(CCC)CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C35H56N4O4/c1-8-17-38(26-32(40)36-34-28(4)13-11-14-29(34)5)18-22-42-24-25-43-23-21-39(19-9-2,20-10-3)27-33(41)37-35-30(6)15-12-16-31(35)7/h11-16H,8-10,17-27H2,1-7H3,(H-,36,37,40,41)/p+1
InChIKeyCONNDBWZUSNJHZ-UHFFFAOYSA-O
XLogP5.88
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.87
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-diethylazanium
CID 139405014
[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium
CID 139405008
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-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium
CID 155395095
N-(2-amino-6-methylphenyl)-2-(dipropylamino)acetamide
CID 43375546
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
2-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]heptylamino]-N-(2,6-dimethylphenyl)acetamide
CID 155395021
bis(2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide);dihydrochloride
CID 69335483
CID 89442401
CID 89442401
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 130180537
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
CID 130180090

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium (CID 139407066) is [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium is CCCN(CCOCCOCC[N+](CCC)(CCC)CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium?
The InChIKey is CONNDBWZUSNJHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H56N4O4/c1-8-17-38(26-32(40)36-34-28(4)13-11-14-29(34)5)18-22-42-24-25-43-23-21-39(19-9-2,20-10-3)27-33(41)37-35-30(6)15-12-16-31(35)7/h11-16H,8-10,17-27H2,1-7H3,(H-,36,37,40,41)/p+1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium has a molecular weight of 597.87 g/mol, XLogP of 5.88, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium is sourced from PubChem (CID 139407066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).