[ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate

C13H24ClNO2 — CID 87575810

IUPAC[ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate
SMILESCCOC(c1ccccc1)[N+](C)(C)CC.O.[Cl-]
InChIInChI=1S/C13H22NO.ClH.H2O/c1-5-14(3,4)13(15-6-2)12-10-8-7-9-11-12;;/h7-11,13H,5-6H2,1-4H3;1H;1H2/q+1;;/p-1
InChIKeyLTKMUEPEWQNACI-UHFFFAOYSA-M
MW261.79 g/mol
LogP-1.00
Rot. Bonds5

About [ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate

[ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate (PubChem CID 87575810) has the molecular formula C13H24ClNO2 and a molecular weight of 261.79 g/mol. Its IUPAC name is [ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate.

Molecular Properties

Compound Name[ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate
PubChem CID87575810
Molecular FormulaC13H24ClNO2
Molecular Weight261.79 g/mol
Exact Mass261.15
IUPAC Name[ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate
SMILESCCOC(c1ccccc1)[N+](C)(C)CC.O.[Cl-]
InChIInChI=1S/C13H22NO.ClH.H2O/c1-5-14(3,4)13(15-6-2)12-10-8-7-9-11-12;;/h7-11,13H,5-6H2,1-4H3;1H;1H2/q+1;;/p-1
InChIKeyLTKMUEPEWQNACI-UHFFFAOYSA-M
XLogP-1.00
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.79
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[ethoxy(phenyl)methyl]-ethyl-dimethylazanium
CID 87407327
ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride
CID 174465903
chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium
CID 158829603
1,2-diphenylethyl-ethyl-dimethylazanium chloride
CID 175355972
bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate
CID 20976387
ethyl-dimethyl-(1-phenylprop-2-enyl)azanium
CID 22066560
ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
ethyl-dimethyl-(1-phenylundecyl)azanium chloride
CID 140807120
[ethoxy(2-ethoxyethoxy)methyl]benzene
CID 139725273
(1R)-2,2-diethoxy-1-phenylethanol
CID 24856463
[(1S,2S)-1-ethoxy-2-methoxy-2-phenylethyl]benzene
CID 143834566
(2-ethoxy-1-phenylbutyl)benzene
CID 15499938

Frequently Asked Questions

What is the IUPAC name of [ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate?
The IUPAC name of [ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate (CID 87575810) is [ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate.
What is the SMILES notation for [ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate?
The canonical SMILES for [ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate is CCOC(c1ccccc1)[N+](C)(C)CC.O.[Cl-].
What is the InChIKey of [ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate?
The InChIKey is LTKMUEPEWQNACI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22NO.ClH.H2O/c1-5-14(3,4)13(15-6-2)12-10-8-7-9-11-12;;/h7-11,13H,5-6H2,1-4H3;1H;1H2/q+1;;/p-1.
What are the key properties of [ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate?
[ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate has a molecular weight of 261.79 g/mol, XLogP of -1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate is sourced from PubChem (CID 87575810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).