3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium

C15H21N2O2Y+ — CID 157056681

IUPAC3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium
SMILESCc1cccc(C#N)c1OCC[N+]1(C)CCOCC1.[Y]
InChIInChI=1S/C15H21N2O2.Y/c1-13-4-3-5-14(12-16)15(13)19-11-8-17(2)6-9-18-10-7-17;/h3-5H,6-11H2,1-2H3;/q+1;
InChIKeyFKUGNECUOBEXQL-UHFFFAOYSA-N
MW350.25 g/mol
LogP1.72
Rot. Bonds4

About 3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium

3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium (PubChem CID 157056681) has the molecular formula C15H21N2O2Y+ and a molecular weight of 350.25 g/mol. Its IUPAC name is 3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium.

Molecular Properties

Compound Name3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium
PubChem CID157056681
Molecular FormulaC15H21N2O2Y+
Molecular Weight350.25 g/mol
Exact Mass350.07
IUPAC Name3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium
SMILESCc1cccc(C#N)c1OCC[N+]1(C)CCOCC1.[Y]
InChIInChI=1S/C15H21N2O2.Y/c1-13-4-3-5-14(12-16)15(13)19-11-8-17(2)6-9-18-10-7-17;/h3-5H,6-11H2,1-2H3;/q+1;
InChIKeyFKUGNECUOBEXQL-UHFFFAOYSA-N
XLogP1.72
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium?
The IUPAC name of 3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium (CID 157056681) is 3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium.
What is the SMILES notation for 3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium?
The canonical SMILES for 3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium is Cc1cccc(C#N)c1OCC[N+]1(C)CCOCC1.[Y].
What is the InChIKey of 3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium?
The InChIKey is FKUGNECUOBEXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2O2.Y/c1-13-4-3-5-14(12-16)15(13)19-11-8-17(2)6-9-18-10-7-17;/h3-5H,6-11H2,1-2H3;/q+1;.
What are the key properties of 3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium?
3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium has a molecular weight of 350.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzonitrile;yttrium is sourced from PubChem (CID 157056681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).