1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium

C19H33N2OY+ — CID 158572007

IUPAC1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium
SMILESCCN1CCC[N+](C)(CCOc2c(C)cccc2C)CCC1.[Y]
InChIInChI=1S/C19H33N2O.Y/c1-5-20-11-7-13-21(4,14-8-12-20)15-16-22-19-17(2)9-6-10-18(19)3;/h6,9-10H,5,7-8,11-16H2,1-4H3;/q+1;
InChIKeyCJUALSMGLQUEMW-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.24
Rot. Bonds5

About 1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium

1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium (PubChem CID 158572007) has the molecular formula C19H33N2OY+ and a molecular weight of 394.39 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium.

Molecular Properties

Compound Name1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium
PubChem CID158572007
Molecular FormulaC19H33N2OY+
Molecular Weight394.39 g/mol
Exact Mass394.16
IUPAC Name1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium
SMILESCCN1CCC[N+](C)(CCOc2c(C)cccc2C)CCC1.[Y]
InChIInChI=1S/C19H33N2O.Y/c1-5-20-11-7-13-21(4,14-8-12-20)15-16-22-19-17(2)9-6-10-18(19)3;/h6,9-10H,5,7-8,11-16H2,1-4H3;/q+1;
InChIKeyCJUALSMGLQUEMW-UHFFFAOYSA-N
XLogP3.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.24
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 1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium?
The IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium (CID 158572007) is 1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium.
What is the SMILES notation for 1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium?
The canonical SMILES for 1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium is CCN1CCC[N+](C)(CCOc2c(C)cccc2C)CCC1.[Y].
What is the InChIKey of 1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium?
The InChIKey is CJUALSMGLQUEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N2O.Y/c1-5-20-11-7-13-21(4,14-8-12-20)15-16-22-19-17(2)9-6-10-18(19)3;/h6,9-10H,5,7-8,11-16H2,1-4H3;/q+1;.
What are the key properties of 1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium?
1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium has a molecular weight of 394.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylphenoxy)ethyl]-5-ethyl-1-methyl-1,5-diazocan-1-ium;yttrium is sourced from PubChem (CID 158572007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).