1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium

C23H30NOY+ — CID 159400657

IUPAC1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium
SMILESCc1cccc(C)c1CC(=O)C[N+]1(Cc2ccccc2)CCCCC1.[Y]
InChIInChI=1S/C23H30NO.Y/c1-19-10-9-11-20(2)23(19)16-22(25)18-24(14-7-4-8-15-24)17-21-12-5-3-6-13-21;/h3,5-6,9-13H,4,7-8,14-18H2,1-2H3;/q+1;
InChIKeyZWFLOFUKOSSDFG-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.61
Rot. Bonds6

About 1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium

1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium (PubChem CID 159400657) has the molecular formula C23H30NOY+ and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium.

Molecular Properties

Compound Name1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium
PubChem CID159400657
Molecular FormulaC23H30NOY+
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium
SMILESCc1cccc(C)c1CC(=O)C[N+]1(Cc2ccccc2)CCCCC1.[Y]
InChIInChI=1S/C23H30NO.Y/c1-19-10-9-11-20(2)23(19)16-22(25)18-24(14-7-4-8-15-24)17-21-12-5-3-6-13-21;/h3,5-6,9-13H,4,7-8,14-18H2,1-2H3;/q+1;
InChIKeyZWFLOFUKOSSDFG-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.61
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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Related Compounds

1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide
CID 159037785
1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium
CID 160826821
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium
CID 158612693
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
CID 159015876
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
CID 168813709
1,1-dibenzylazepan-1-ium
CID 21458884
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium
CID 160556912
N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate
CID 155100192
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide
CID 155615075

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium?
The IUPAC name of 1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium (CID 159400657) is 1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium.
What is the SMILES notation for 1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium?
The canonical SMILES for 1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium is Cc1cccc(C)c1CC(=O)C[N+]1(Cc2ccccc2)CCCCC1.[Y].
What is the InChIKey of 1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium?
The InChIKey is ZWFLOFUKOSSDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30NO.Y/c1-19-10-9-11-20(2)23(19)16-22(25)18-24(14-7-4-8-15-24)17-21-12-5-3-6-13-21;/h3,5-6,9-13H,4,7-8,14-18H2,1-2H3;/q+1;.
What are the key properties of 1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium?
1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium has a molecular weight of 425.41 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium is sourced from PubChem (CID 159400657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).