azane;triethyl(phenyl)azanium;hydrate

C12H25N2O+ — CID 174742361

IUPACazane;triethyl(phenyl)azanium;hydrate
SMILESCC[N+](CC)(CC)c1ccccc1.N.O
InChIInChI=1S/C12H20N.H3N.H2O/c1-4-13(5-2,6-3)12-10-8-7-9-11-12;;/h7-11H,4-6H2,1-3H3;1H3;1H2/q+1;;
InChIKeyMGUPHLDLGCFXPY-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.39
Rot. Bonds4

About azane;triethyl(phenyl)azanium;hydrate

azane;triethyl(phenyl)azanium;hydrate (PubChem CID 174742361) has the molecular formula C12H25N2O+ and a molecular weight of 213.35 g/mol. Its IUPAC name is azane;triethyl(phenyl)azanium;hydrate.

Molecular Properties

Compound Nameazane;triethyl(phenyl)azanium;hydrate
PubChem CID174742361
Molecular FormulaC12H25N2O+
Molecular Weight213.35 g/mol
Exact Mass213.20
IUPAC Nameazane;triethyl(phenyl)azanium;hydrate
SMILESCC[N+](CC)(CC)c1ccccc1.N.O
InChIInChI=1S/C12H20N.H3N.H2O/c1-4-13(5-2,6-3)12-10-8-7-9-11-12;;/h7-11H,4-6H2,1-3H3;1H3;1H2/q+1;;
InChIKeyMGUPHLDLGCFXPY-UHFFFAOYSA-N
XLogP2.39
TPSA66.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

triethyl(phenyl)azanium hydroxide
CID 2735149
triethyl(phenyl)azanium;hydroxide;hydrofluoride
CID 139832069
phosphane;triethyl(phenyl)azanium;bromide;hydrobromide
CID 174774138
oxido(oxo)borane;triethyl(phenyl)azanium
CID 14746837
propanoate;triethyl(phenyl)azanium
CID 146567529
dimethyl-di(propan-2-yl)azanium;triethyl(phenyl)azanium
CID 159297233
diethyl-hexadecyl-phenylazanium bromide
CID 163210930
diethyl-heptadecyl-phenylazanium
CID 163210934
diethyl-icosyl-phenylazanium bromide
CID 163210919
dodecyl-diethyl-phenylazanium chloride
CID 70521087
diethyl-octyl-phenylazanium iodide
CID 175060834
2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium
CID 146567455

Frequently Asked Questions

What is the IUPAC name of azane;triethyl(phenyl)azanium;hydrate?
The IUPAC name of azane;triethyl(phenyl)azanium;hydrate (CID 174742361) is azane;triethyl(phenyl)azanium;hydrate.
What is the SMILES notation for azane;triethyl(phenyl)azanium;hydrate?
The canonical SMILES for azane;triethyl(phenyl)azanium;hydrate is CC[N+](CC)(CC)c1ccccc1.N.O.
What is the InChIKey of azane;triethyl(phenyl)azanium;hydrate?
The InChIKey is MGUPHLDLGCFXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.H3N.H2O/c1-4-13(5-2,6-3)12-10-8-7-9-11-12;;/h7-11H,4-6H2,1-3H3;1H3;1H2/q+1;;.
What are the key properties of azane;triethyl(phenyl)azanium;hydrate?
azane;triethyl(phenyl)azanium;hydrate has a molecular weight of 213.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;triethyl(phenyl)azanium;hydrate is sourced from PubChem (CID 174742361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).