2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium

C25H34NO3Y+ — CID 158323371

IUPAC2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium
SMILESCc1cccc(C)c1OCC[N+]1(CCOC(=O)c2ccccc2)CCCCCC1.[Y]
InChIInChI=1S/C25H34NO3.Y/c1-21-11-10-12-22(2)24(21)28-19-17-26(15-8-3-4-9-16-26)18-20-29-25(27)23-13-6-5-7-14-23;/h5-7,10-14H,3-4,8-9,15-20H2,1-2H3;/q+1;
InChIKeyGWPNVRRKUIPWBD-UHFFFAOYSA-N
MW485.46 g/mol
LogP4.93
Rot. Bonds8

About 2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium

2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium (PubChem CID 158323371) has the molecular formula C25H34NO3Y+ and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium.

Molecular Properties

Compound Name2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium
PubChem CID158323371
Molecular FormulaC25H34NO3Y+
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium
SMILESCc1cccc(C)c1OCC[N+]1(CCOC(=O)c2ccccc2)CCCCCC1.[Y]
InChIInChI=1S/C25H34NO3.Y/c1-21-11-10-12-22(2)24(21)28-19-17-26(15-8-3-4-9-16-26)18-20-29-25(27)23-13-6-5-7-14-23;/h5-7,10-14H,3-4,8-9,15-20H2,1-2H3;/q+1;
InChIKeyGWPNVRRKUIPWBD-UHFFFAOYSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.93
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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Related Compounds

methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide
CID 160771844
4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium
CID 158251887
3-benzoyloxypropanoic acid
CID 21263483
2-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxyethyl benzoate
CID 90415182
2-benzoyloxyethyl benzoate;ethene
CID 67969171
3-aminopropyl benzoate;ethane
CID 144783067
azane;2-methoxyethyl benzoate
CID 174560204
CID 158970570
CID 158970570
2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
CID 154676533
3-oxobutyl benzoate
CID 10899468
(111C)butyl benzoate
CID 11994383
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium?
The IUPAC name of 2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium (CID 158323371) is 2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium.
What is the SMILES notation for 2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium?
The canonical SMILES for 2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium is Cc1cccc(C)c1OCC[N+]1(CCOC(=O)c2ccccc2)CCCCCC1.[Y].
What is the InChIKey of 2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium?
The InChIKey is GWPNVRRKUIPWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34NO3.Y/c1-21-11-10-12-22(2)24(21)28-19-17-26(15-8-3-4-9-16-26)18-20-29-25(27)23-13-6-5-7-14-23;/h5-7,10-14H,3-4,8-9,15-20H2,1-2H3;/q+1;.
What are the key properties of 2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium?
2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium has a molecular weight of 485.46 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium is sourced from PubChem (CID 158323371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).