4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium

C22H30NO2Y+ — CID 161144518

IUPAC4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium
SMILESCc1cccc(C)c1OCC[N+]1(Cc2ccccc2)CCCOCC1.[Y]
InChIInChI=1S/C22H30NO2.Y/c1-19-8-6-9-20(2)22(19)25-17-14-23(12-7-15-24-16-13-23)18-21-10-4-3-5-11-21;/h3-6,8-11H,7,12-18H2,1-2H3;/q+1;
InChIKeyGKDGTZLSVDBJHW-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.12
Rot. Bonds6

About 4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium

4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium (PubChem CID 161144518) has the molecular formula C22H30NO2Y+ and a molecular weight of 429.39 g/mol. Its IUPAC name is 4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium.

Molecular Properties

Compound Name4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium
PubChem CID161144518
Molecular FormulaC22H30NO2Y+
Molecular Weight429.39 g/mol
Exact Mass429.13
IUPAC Name4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium
SMILESCc1cccc(C)c1OCC[N+]1(Cc2ccccc2)CCCOCC1.[Y]
InChIInChI=1S/C22H30NO2.Y/c1-19-8-6-9-20(2)22(19)25-17-14-23(12-7-15-24-16-13-23)18-21-10-4-3-5-11-21;/h3-6,8-11H,7,12-18H2,1-2H3;/q+1;
InChIKeyGKDGTZLSVDBJHW-UHFFFAOYSA-N
XLogP4.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium
CID 158251887
1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium
CID 159089849
1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium
CID 159977735
1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide
CID 161123775
2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium
CID 158323371
4-benzyl-4-butylmorpholin-4-ium bromide
CID 13198103
3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium
CID 157056681
1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium
CID 160611315
methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide
CID 160771844
1,3-dimethyl-2-(4-phenylbutoxy)benzene
CID 114334885
1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium
CID 157135763
1,1-dibenzylazepan-1-ium
CID 21458884

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium?
The IUPAC name of 4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium (CID 161144518) is 4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium.
What is the SMILES notation for 4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium?
The canonical SMILES for 4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium is Cc1cccc(C)c1OCC[N+]1(Cc2ccccc2)CCCOCC1.[Y].
What is the InChIKey of 4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium?
The InChIKey is GKDGTZLSVDBJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30NO2.Y/c1-19-8-6-9-20(2)22(19)25-17-14-23(12-7-15-24-16-13-23)18-21-10-4-3-5-11-21;/h3-6,8-11H,7,12-18H2,1-2H3;/q+1;.
What are the key properties of 4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium?
4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium has a molecular weight of 429.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium is sourced from PubChem (CID 161144518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).