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

C24H34NO2Y+ — CID 159977735

IUPAC1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium
SMILESCOC1CCC[N+](CCOc2c(C)cccc2C)(Cc2ccccc2)CC1.[Y]
InChIInChI=1S/C24H34NO2.Y/c1-20-9-7-10-21(2)24(20)27-18-17-25(19-22-11-5-4-6-12-22)15-8-13-23(26-3)14-16-25;/h4-7,9-12,23H,8,13-19H2,1-3H3;/q+1;
InChIKeyKJHGPYLXMDCIQB-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.90
Rot. Bonds7

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

1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium (PubChem CID 159977735) has the molecular formula C24H34NO2Y+ and a molecular weight of 457.45 g/mol. Its IUPAC name is 1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium.

Molecular Properties

Compound Name1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium
PubChem CID159977735
Molecular FormulaC24H34NO2Y+
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium
SMILESCOC1CCC[N+](CCOc2c(C)cccc2C)(Cc2ccccc2)CC1.[Y]
InChIInChI=1S/C24H34NO2.Y/c1-20-9-7-10-21(2)24(20)27-18-17-25(19-22-11-5-4-6-12-22)15-8-13-23(26-3)14-16-25;/h4-7,9-12,23H,8,13-19H2,1-3H3;/q+1;
InChIKeyKJHGPYLXMDCIQB-UHFFFAOYSA-N
XLogP4.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.90
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-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium
CID 161144518
1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium
CID 159089849
4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium
CID 158251887
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
methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide
CID 160771844
1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium
CID 160611315
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
1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium
CID 158572007
2-[2-(2,6-dimethylphenoxy)ethyl]piperidin-1-ium chloride
CID 10801946

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium?
The IUPAC name of 1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium (CID 159977735) is 1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium.
What is the SMILES notation for 1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium?
The canonical SMILES for 1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium is COC1CCC[N+](CCOc2c(C)cccc2C)(Cc2ccccc2)CC1.[Y].
What is the InChIKey of 1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium?
The InChIKey is KJHGPYLXMDCIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NO2.Y/c1-20-9-7-10-21(2)24(20)27-18-17-25(19-22-11-5-4-6-12-22)15-8-13-23(26-3)14-16-25;/h4-7,9-12,23H,8,13-19H2,1-3H3;/q+1;.
What are the key properties of 1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium?
1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium has a molecular weight of 457.45 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium is sourced from PubChem (CID 159977735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).