diazanium;2-butyl-5-ethoxyhexanedioate

C12H28N2O5 — CID 156787256

IUPACdiazanium;2-butyl-5-ethoxyhexanedioate
SMILESCCCCC(CCC(OCC)C(=O)[O-])C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C12H22O5.2H3N/c1-3-5-6-9(11(13)14)7-8-10(12(15)16)17-4-2;;/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16);2*1H3
InChIKeyYOZVENRWUUKFLL-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.23
Rot. Bonds10

About diazanium;2-butyl-5-ethoxyhexanedioate

diazanium;2-butyl-5-ethoxyhexanedioate (PubChem CID 156787256) has the molecular formula C12H28N2O5 and a molecular weight of 280.37 g/mol. Its IUPAC name is diazanium;2-butyl-5-ethoxyhexanedioate.

Molecular Properties

Compound Namediazanium;2-butyl-5-ethoxyhexanedioate
PubChem CID156787256
Molecular FormulaC12H28N2O5
Molecular Weight280.37 g/mol
Exact Mass280.20
IUPAC Namediazanium;2-butyl-5-ethoxyhexanedioate
SMILESCCCCC(CCC(OCC)C(=O)[O-])C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C12H22O5.2H3N/c1-3-5-6-9(11(13)14)7-8-10(12(15)16)17-4-2;;/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16);2*1H3
InChIKeyYOZVENRWUUKFLL-UHFFFAOYSA-N
XLogP0.23
TPSA162.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze diazanium;2-butyl-5-ethoxyhexanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diazanium;2-butyl-5-ethoxyhexanedioate?
The IUPAC name of diazanium;2-butyl-5-ethoxyhexanedioate (CID 156787256) is diazanium;2-butyl-5-ethoxyhexanedioate.
What is the SMILES notation for diazanium;2-butyl-5-ethoxyhexanedioate?
The canonical SMILES for diazanium;2-butyl-5-ethoxyhexanedioate is CCCCC(CCC(OCC)C(=O)[O-])C(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;2-butyl-5-ethoxyhexanedioate?
The InChIKey is YOZVENRWUUKFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5.2H3N/c1-3-5-6-9(11(13)14)7-8-10(12(15)16)17-4-2;;/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16);2*1H3.
What are the key properties of diazanium;2-butyl-5-ethoxyhexanedioate?
diazanium;2-butyl-5-ethoxyhexanedioate has a molecular weight of 280.37 g/mol, XLogP of 0.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;2-butyl-5-ethoxyhexanedioate is sourced from PubChem (CID 156787256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).