triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride

C16H28ClNO3 — CID 20833865

IUPACtriethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride
SMILESCC[N+](CC)(CC)CC(C)O.Cl.O=C([O-])c1ccccc1
InChIInChI=1S/C9H22NO.C7H6O2.ClH/c1-5-10(6-2,7-3)8-9(4)11;8-7(9)6-4-2-1-3-5-6;/h9,11H,5-8H2,1-4H3;1-5H,(H,8,9);1H/q+1;;/p-1
InChIKeyZSROSZPQZYZJDY-UHFFFAOYSA-M
MW317.86 g/mol
LogP1.72
Rot. Bonds6

About triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride

triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride (PubChem CID 20833865) has the molecular formula C16H28ClNO3 and a molecular weight of 317.86 g/mol. Its IUPAC name is triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride.

Molecular Properties

Compound Nametriethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride
PubChem CID20833865
Molecular FormulaC16H28ClNO3
Molecular Weight317.86 g/mol
Exact Mass317.18
IUPAC Nametriethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride
SMILESCC[N+](CC)(CC)CC(C)O.Cl.O=C([O-])c1ccccc1
InChIInChI=1S/C9H22NO.C7H6O2.ClH/c1-5-10(6-2,7-3)8-9(4)11;8-7(9)6-4-2-1-3-5-6;/h9,11H,5-8H2,1-4H3;1-5H,(H,8,9);1H/q+1;;/p-1
InChIKeyZSROSZPQZYZJDY-UHFFFAOYSA-M
XLogP1.72
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(benzyl(triethyl)azanium);terephthalate
CID 21225187
dialuminum;tris(2-hydroxypropanoate);tribenzoate
CID 70022371
ethoxyethane benzoate
CID 22178435
azanium;ethanol;benzoate
CID 158099559
trimethyl(propyl)azanium benzoate
CID 177306641
ethane;benzoate
CID 161103305
ethane;benzoate
CID 90830280
3-methylbutanoate benzoate
CID 22761912
fluoromethane benzoate
CID 162095004
aluminum dibenzoate
CID 18679092
barium(2+) benzoate
CID 22608800
platinum(4+) tetrabenzoate
CID 173022810

Frequently Asked Questions

What is the IUPAC name of triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride?
The IUPAC name of triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride (CID 20833865) is triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride.
What is the SMILES notation for triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride?
The canonical SMILES for triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride is CC[N+](CC)(CC)CC(C)O.Cl.O=C([O-])c1ccccc1.
What is the InChIKey of triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride?
The InChIKey is ZSROSZPQZYZJDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H22NO.C7H6O2.ClH/c1-5-10(6-2,7-3)8-9(4)11;8-7(9)6-4-2-1-3-5-6;/h9,11H,5-8H2,1-4H3;1-5H,(H,8,9);1H/q+1;;/p-1.
What are the key properties of triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride?
triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride has a molecular weight of 317.86 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride is sourced from PubChem (CID 20833865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).