4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium

C23H32NO2Y+ — CID 158251887

IUPAC4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium
SMILESCc1cccc(C)c1OCCC[N+]1(Cc2ccccc2)CCCOCC1.[Y]
InChIInChI=1S/C23H32NO2.Y/c1-20-9-6-10-21(2)23(20)26-17-8-14-24(13-7-16-25-18-15-24)19-22-11-4-3-5-12-22;/h3-6,9-12H,7-8,13-19H2,1-2H3;/q+1;
InChIKeyQNHUVXOXZWCUCI-UHFFFAOYSA-N
MW443.42 g/mol
LogP4.51
Rot. Bonds7

About 4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium

4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium (PubChem CID 158251887) has the molecular formula C23H32NO2Y+ and a molecular weight of 443.42 g/mol. Its IUPAC name is 4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium.

Molecular Properties

Compound Name4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium
PubChem CID158251887
Molecular FormulaC23H32NO2Y+
Molecular Weight443.42 g/mol
Exact Mass443.15
IUPAC Name4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium
SMILESCc1cccc(C)c1OCCC[N+]1(Cc2ccccc2)CCCOCC1.[Y]
InChIInChI=1S/C23H32NO2.Y/c1-20-9-6-10-21(2)23(20)26-17-8-14-24(13-7-16-25-18-15-24)19-22-11-4-3-5-12-22;/h3-6,9-12H,7-8,13-19H2,1-2H3;/q+1;
InChIKeyQNHUVXOXZWCUCI-UHFFFAOYSA-N
XLogP4.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium?
The IUPAC name of 4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium (CID 158251887) is 4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium.
What is the SMILES notation for 4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium?
The canonical SMILES for 4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium is Cc1cccc(C)c1OCCC[N+]1(Cc2ccccc2)CCCOCC1.[Y].
What is the InChIKey of 4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium?
The InChIKey is QNHUVXOXZWCUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32NO2.Y/c1-20-9-6-10-21(2)23(20)26-17-8-14-24(13-7-16-25-18-15-24)19-22-11-4-3-5-12-22;/h3-6,9-12H,7-8,13-19H2,1-2H3;/q+1;.
What are the key properties of 4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium?
4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium has a molecular weight of 443.42 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium is sourced from PubChem (CID 158251887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).