bis(2-acetamidoethyl)-butyl-methylazanium

C13H28N3O2+ — CID 20802446

IUPACbis(2-acetamidoethyl)-butyl-methylazanium
SMILESCCCC[N+](C)(CCNC(C)=O)CCNC(C)=O
InChIInChI=1S/C13H27N3O2/c1-5-6-9-16(4,10-7-14-12(2)17)11-8-15-13(3)18/h5-11H2,1-4H3,(H-,14,15,17,18)/p+1
InChIKeyBDORTQCDDGDZHD-UHFFFAOYSA-O
MW258.39 g/mol
LogP0.51
Rot. Bonds9

About bis(2-acetamidoethyl)-butyl-methylazanium

bis(2-acetamidoethyl)-butyl-methylazanium (PubChem CID 20802446) has the molecular formula C13H28N3O2+ and a molecular weight of 258.39 g/mol. Its IUPAC name is bis(2-acetamidoethyl)-butyl-methylazanium.

Molecular Properties

Compound Namebis(2-acetamidoethyl)-butyl-methylazanium
PubChem CID20802446
Molecular FormulaC13H28N3O2+
Molecular Weight258.39 g/mol
Exact Mass258.22
IUPAC Namebis(2-acetamidoethyl)-butyl-methylazanium
SMILESCCCC[N+](C)(CCNC(C)=O)CCNC(C)=O
InChIInChI=1S/C13H27N3O2/c1-5-6-9-16(4,10-7-14-12(2)17)11-8-15-13(3)18/h5-11H2,1-4H3,(H-,14,15,17,18)/p+1
InChIKeyBDORTQCDDGDZHD-UHFFFAOYSA-O
XLogP0.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetamidoethyl-butyl-(2-methoxyethyl)-methylazanium
CID 20802421
N-butylacetamide;molecular hydrogen
CID 142252069
N-nonadecylacetamide
CID 54574805
N-hexylacetamide
CID 24129
N-pentadecylacetamide
CID 12009452
N-butylacetamide;propanoic acid
CID 87146552
2-hydroxy-2-oxoacetate;tributyl(methyl)azanium
CID 173028371
methyl N-methylcarbamate;tributyl(methyl)azanium
CID 137357212
bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride
CID 166487548
dibutyl-methyl-pentylazanium
CID 21452154
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
N-(3-acetamidopropyl)acetamide
CID 5147555

Frequently Asked Questions

What is the IUPAC name of bis(2-acetamidoethyl)-butyl-methylazanium?
The IUPAC name of bis(2-acetamidoethyl)-butyl-methylazanium (CID 20802446) is bis(2-acetamidoethyl)-butyl-methylazanium.
What is the SMILES notation for bis(2-acetamidoethyl)-butyl-methylazanium?
The canonical SMILES for bis(2-acetamidoethyl)-butyl-methylazanium is CCCC[N+](C)(CCNC(C)=O)CCNC(C)=O.
What is the InChIKey of bis(2-acetamidoethyl)-butyl-methylazanium?
The InChIKey is BDORTQCDDGDZHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H27N3O2/c1-5-6-9-16(4,10-7-14-12(2)17)11-8-15-13(3)18/h5-11H2,1-4H3,(H-,14,15,17,18)/p+1.
What are the key properties of bis(2-acetamidoethyl)-butyl-methylazanium?
bis(2-acetamidoethyl)-butyl-methylazanium has a molecular weight of 258.39 g/mol, XLogP of 0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-acetamidoethyl)-butyl-methylazanium is sourced from PubChem (CID 20802446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).