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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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).