3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane

C28H61N3O6+2 — CID 161001261

IUPAC3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane
SMILESC.CCOCCOCC(=O)CCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)COCCOCC
InChIInChI=1S/C27H56N3O6.CH4/c1-7-33-20-22-35-24-26(31)14-9-10-16-29(3,4)17-11-12-18-30(5,6)19-13-15-28-27(32)25-36-23-21-34-8-2;/h7-25H2,1-6H3;1H4/q+1;/p+1
InChIKeyKQQULJAQBMYVAQ-UHFFFAOYSA-O
MW535.81 g/mol
LogP2.91
Rot. Bonds26

About 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane

3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane (PubChem CID 161001261) has the molecular formula C28H61N3O6+2 and a molecular weight of 535.81 g/mol. Its IUPAC name is 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane.

Molecular Properties

Compound Name3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane
PubChem CID161001261
Molecular FormulaC28H61N3O6+2
Molecular Weight535.81 g/mol
Exact Mass535.45
IUPAC Name3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane
SMILESC.CCOCCOCC(=O)CCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)COCCOCC
InChIInChI=1S/C27H56N3O6.CH4/c1-7-33-20-22-35-24-26(31)14-9-10-16-29(3,4)17-11-12-18-30(5,6)19-13-15-28-27(32)25-36-23-21-34-8-2;/h7-25H2,1-6H3;1H4/q+1;/p+1
InChIKeyKQQULJAQBMYVAQ-UHFFFAOYSA-O
XLogP2.91
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 153279829
2-(2-ethoxyethoxy)-N-[3-(methylamino)propyl]acetamide;hydrochloride
CID 119430415
N-[2-[(2-bromoacetyl)amino]ethyl]-2-(2-ethoxyethoxy)acetamide
CID 90261180
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
2-ethoxy-N-(8-oxodecyl)acetamide;molecular hydrogen
CID 171554520
N-ethyl-2-[2-[4-oxo-5-[2-[2-[[2-[2-[4-oxo-5-(2-propoxyethoxy)pentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]acetamide
CID 157294049
ethane;2-ethoxy-N-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 142043663
2-(2-aminoethoxy)-N-(3-ethoxypropyl)acetamide
CID 79463091
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
N-[2-[2-(2,8-dioxodecoxy)ethoxy]ethyl]propanamide
CID 58079400
6-[(2-ethoxyacetyl)amino]hexanoic acid
CID 28777004
2-[2-[2-[[2-(2-ethoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-methylacetamide
CID 139325518

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane?
The IUPAC name of 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane (CID 161001261) is 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane.
What is the SMILES notation for 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane?
The canonical SMILES for 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane is C.CCOCCOCC(=O)CCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)COCCOCC.
What is the InChIKey of 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane?
The InChIKey is KQQULJAQBMYVAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H56N3O6.CH4/c1-7-33-20-22-35-24-26(31)14-9-10-16-29(3,4)17-11-12-18-30(5,6)19-13-15-28-27(32)25-36-23-21-34-8-2;/h7-25H2,1-6H3;1H4/q+1;/p+1.
What are the key properties of 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane?
3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane has a molecular weight of 535.81 g/mol, XLogP of 2.91, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-[4-[[6-(2-ethoxyethoxy)-5-oxohexyl]-dimethylazaniumyl]butyl]-dimethylazanium;methane is sourced from PubChem (CID 161001261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).