azanium;ethanol;benzoate

C13H27NO5 — CID 158099559

IUPACazanium;ethanol;benzoate
SMILESCCO.CCO.CCO.O=C([O-])c1ccccc1.[NH4+]
InChIInChI=1S/C7H6O2.3C2H6O.H3N/c8-7(9)6-4-2-1-3-5-6;3*1-2-3;/h1-5H,(H,8,9);3*3H,2H2,1H3;1H3
InChIKeyKWAVPJKOUZCWCJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP0.42
Rot. Bonds1

About azanium;ethanol;benzoate

azanium;ethanol;benzoate (PubChem CID 158099559) has the molecular formula C13H27NO5 and a molecular weight of 277.36 g/mol. Its IUPAC name is azanium;ethanol;benzoate.

Molecular Properties

Compound Nameazanium;ethanol;benzoate
PubChem CID158099559
Molecular FormulaC13H27NO5
Molecular Weight277.36 g/mol
Exact Mass277.19
IUPAC Nameazanium;ethanol;benzoate
SMILESCCO.CCO.CCO.O=C([O-])c1ccccc1.[NH4+]
InChIInChI=1S/C7H6O2.3C2H6O.H3N/c8-7(9)6-4-2-1-3-5-6;3*1-2-3;/h1-5H,(H,8,9);3*3H,2H2,1H3;1H3
InChIKeyKWAVPJKOUZCWCJ-UHFFFAOYSA-N
XLogP0.42
TPSA137.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze azanium;ethanol;benzoate 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

azanium benzoate
CID 15830
triazanium;tribenzoate
CID 161450646
ethane;benzoate
CID 161103305
ethane;benzoate
CID 90830280
disodium;ethane-1,2-diol;dibenzoate
CID 174948122
fluoromethane benzoate
CID 162095004
cerium(3+) tribenzoate
CID 6452877
barium(2+) benzoate
CID 22608800
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
copper tribenzoate
CID 158096746

Frequently Asked Questions

What is the IUPAC name of azanium;ethanol;benzoate?
The IUPAC name of azanium;ethanol;benzoate (CID 158099559) is azanium;ethanol;benzoate.
What is the SMILES notation for azanium;ethanol;benzoate?
The canonical SMILES for azanium;ethanol;benzoate is CCO.CCO.CCO.O=C([O-])c1ccccc1.[NH4+].
What is the InChIKey of azanium;ethanol;benzoate?
The InChIKey is KWAVPJKOUZCWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.3C2H6O.H3N/c8-7(9)6-4-2-1-3-5-6;3*1-2-3;/h1-5H,(H,8,9);3*3H,2H2,1H3;1H3.
What are the key properties of azanium;ethanol;benzoate?
azanium;ethanol;benzoate has a molecular weight of 277.36 g/mol, XLogP of 0.42, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;ethanol;benzoate is sourced from PubChem (CID 158099559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).