dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide

C14H27BrN2O3 — CID 160567592

IUPACdibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide
SMILESCCCC[N+](C)(CCCC)CCC(=O)NC(=O)C=O.[Br-]
InChIInChI=1S/C14H26N2O3.BrH/c1-4-6-9-16(3,10-7-5-2)11-8-13(18)15-14(19)12-17;/h12H,4-11H2,1-3H3;1H
InChIKeyXCZPLWYCJLGYMD-UHFFFAOYSA-N
MW351.29 g/mol
LogP-1.73
Rot. Bonds10

About dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide

dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide (PubChem CID 160567592) has the molecular formula C14H27BrN2O3 and a molecular weight of 351.29 g/mol. Its IUPAC name is dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide.

Molecular Properties

Compound Namedibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide
PubChem CID160567592
Molecular FormulaC14H27BrN2O3
Molecular Weight351.29 g/mol
Exact Mass350.12
IUPAC Namedibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide
SMILESCCCC[N+](C)(CCCC)CCC(=O)NC(=O)C=O.[Br-]
InChIInChI=1S/C14H26N2O3.BrH/c1-4-6-9-16(3,10-7-5-2)11-8-13(18)15-14(19)12-17;/h12H,4-11H2,1-3H3;1H
InChIKeyXCZPLWYCJLGYMD-UHFFFAOYSA-N
XLogP-1.73
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium
CID 123207221
N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide
CID 163443977
3-(dibutylamino)oxy-N-oxaldehydoylpropanamide
CID 137428149
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
decanedioate;bis(tributyl(methyl)azanium)
CID 141445266
N-decanoyldecanamide
CID 87914075
2-hydroxy-2-oxoacetate;tributyl(methyl)azanium
CID 173028371
methyl N-methylcarbamate;tributyl(methyl)azanium
CID 137357212
bis(2-acetamidoethyl)-butyl-methylazanium
CID 20802446
dibutyl-(hydroxymethyl)-methylazanium bromide
CID 139956542
dibutyl-methyl-pentylazanium
CID 21452154
N-octanoyloctanamide;hydrobromide
CID 175059894

Frequently Asked Questions

What is the IUPAC name of dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide?
The IUPAC name of dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide (CID 160567592) is dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide.
What is the SMILES notation for dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide?
The canonical SMILES for dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide is CCCC[N+](C)(CCCC)CCC(=O)NC(=O)C=O.[Br-].
What is the InChIKey of dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide?
The InChIKey is XCZPLWYCJLGYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3.BrH/c1-4-6-9-16(3,10-7-5-2)11-8-13(18)15-14(19)12-17;/h12H,4-11H2,1-3H3;1H.
What are the key properties of dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide?
dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide has a molecular weight of 351.29 g/mol, XLogP of -1.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide is sourced from PubChem (CID 160567592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).