4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium

C26H33N2OY+ — CID 159999633

IUPAC4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium
SMILESCCC(C(=O)Cc1c(C)cccc1C)[N+]1(Cc2ccc(C#N)cc2)CCCCC1.[Y]
InChIInChI=1S/C26H33N2O.Y/c1-4-25(26(29)17-24-20(2)9-8-10-21(24)3)28(15-6-5-7-16-28)19-23-13-11-22(18-27)12-14-23;/h8-14,25H,4-7,15-17,19H2,1-3H3;/q+1;
InChIKeyHKPIORZZYAPHDT-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.26
Rot. Bonds7

About 4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium

4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium (PubChem CID 159999633) has the molecular formula C26H33N2OY+ and a molecular weight of 478.47 g/mol. Its IUPAC name is 4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium.

Molecular Properties

Compound Name4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium
PubChem CID159999633
Molecular FormulaC26H33N2OY+
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC Name4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium
SMILESCCC(C(=O)Cc1c(C)cccc1C)[N+]1(Cc2ccc(C#N)cc2)CCCCC1.[Y]
InChIInChI=1S/C26H33N2O.Y/c1-4-25(26(29)17-24-20(2)9-8-10-21(24)3)28(15-6-5-7-16-28)19-23-13-11-22(18-27)12-14-23;/h8-14,25H,4-7,15-17,19H2,1-3H3;/q+1;
InChIKeyHKPIORZZYAPHDT-UHFFFAOYSA-N
XLogP5.26
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.26
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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Related Compounds

1-(2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)hexan-2-one;(3S)-1-(2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)hexan-2-one;(3R)-1-(2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)hexan-2-one;1-(2,6-dimethylphenyl)-3-(1-propylpiperidin-1-ium-1-yl)pentan-2-one;(3S)-1-(2,6-dimethylphenyl)-3-(1-propylpiperidin-1-ium-1-yl)pentan-2-one;(3R)-1-(2,6-dimethylphenyl)-3-(1-propylpiperidin-1-ium-1-yl)pentan-2-one;hexakis(yttrium)
CID 158669202
1-(2,6-dimethylphenyl)-3-(1-methylpiperidin-1-ium-1-yl)pentan-2-one
CID 147604374
1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one
CID 159106976
2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615027
2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615004
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
CID 162256206
2-(4-cyanophenyl)-N-(3-ethylpentan-2-yl)acetamide
CID 55259609
ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
CID 129384790
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile
CID 170289973
2-(4-cyanophenyl)-N-ethyl-N-(2-methylphenyl)acetamide
CID 62404725
3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane
CID 163866022

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium?
The IUPAC name of 4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium (CID 159999633) is 4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium.
What is the SMILES notation for 4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium?
The canonical SMILES for 4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium is CCC(C(=O)Cc1c(C)cccc1C)[N+]1(Cc2ccc(C#N)cc2)CCCCC1.[Y].
What is the InChIKey of 4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium?
The InChIKey is HKPIORZZYAPHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N2O.Y/c1-4-25(26(29)17-24-20(2)9-8-10-21(24)3)28(15-6-5-7-16-28)19-23-13-11-22(18-27)12-14-23;/h8-14,25H,4-7,15-17,19H2,1-3H3;/q+1;.
What are the key properties of 4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium?
4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium has a molecular weight of 478.47 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium is sourced from PubChem (CID 159999633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).