1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium

C23H31ClNOY+ — CID 159089849

IUPAC1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium
SMILESCc1cccc(Cl)c1OCC[N+]1(Cc2ccccc2)CCCCCCC1.[Y]
InChIInChI=1S/C23H31ClNO.Y/c1-20-11-10-14-22(24)23(20)26-18-17-25(15-8-3-2-4-9-16-25)19-21-12-6-5-7-13-21;/h5-7,10-14H,2-4,8-9,15-19H2,1H3;/q+1;
InChIKeyFOSFPQXFZZTSIO-UHFFFAOYSA-N
MW461.87 g/mol
LogP6.01
Rot. Bonds6

About 1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium

1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium (PubChem CID 159089849) has the molecular formula C23H31ClNOY+ and a molecular weight of 461.87 g/mol. Its IUPAC name is 1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium.

Molecular Properties

Compound Name1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium
PubChem CID159089849
Molecular FormulaC23H31ClNOY+
Molecular Weight461.87 g/mol
Exact Mass461.11
IUPAC Name1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium
SMILESCc1cccc(Cl)c1OCC[N+]1(Cc2ccccc2)CCCCCCC1.[Y]
InChIInChI=1S/C23H31ClNO.Y/c1-20-11-10-14-22(24)23(20)26-18-17-25(15-8-3-2-4-9-16-25)19-21-12-6-5-7-13-21;/h5-7,10-14H,2-4,8-9,15-19H2,1H3;/q+1;
InChIKeyFOSFPQXFZZTSIO-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.87
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium?
The IUPAC name of 1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium (CID 159089849) is 1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium.
What is the SMILES notation for 1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium?
The canonical SMILES for 1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium is Cc1cccc(Cl)c1OCC[N+]1(Cc2ccccc2)CCCCCCC1.[Y].
What is the InChIKey of 1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium?
The InChIKey is FOSFPQXFZZTSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClNO.Y/c1-20-11-10-14-22(24)23(20)26-18-17-25(15-8-3-2-4-9-16-25)19-21-12-6-5-7-13-21;/h5-7,10-14H,2-4,8-9,15-19H2,1H3;/q+1;.
What are the key properties of 1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium?
1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium has a molecular weight of 461.87 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium is sourced from PubChem (CID 159089849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).