1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium

C22H28NO2Y+ — CID 158612693

IUPAC1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium
SMILESCc1cc(O)cc(C)c1CC(=O)C[N+]1(Cc2ccccc2)CCCC1.[Y]
InChIInChI=1S/C22H27NO2.Y/c1-17-12-20(24)13-18(2)22(17)14-21(25)16-23(10-6-7-11-23)15-19-8-4-3-5-9-19;/h3-5,8-9,12-13H,6-7,10-11,14-16H2,1-2H3;/p+1
InChIKeyWMRJJZZWCSRCKZ-UHFFFAOYSA-O
MW427.38 g/mol
LogP3.93
Rot. Bonds6

About 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium

1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium (PubChem CID 158612693) has the molecular formula C22H28NO2Y+ and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium
PubChem CID158612693
Molecular FormulaC22H28NO2Y+
Molecular Weight427.38 g/mol
Exact Mass427.12
IUPAC Name1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium
SMILESCc1cc(O)cc(C)c1CC(=O)C[N+]1(Cc2ccccc2)CCCC1.[Y]
InChIInChI=1S/C22H27NO2.Y/c1-17-12-20(24)13-18(2)22(17)14-21(25)16-23(10-6-7-11-23)15-19-8-4-3-5-9-19;/h3-5,8-9,12-13H,6-7,10-11,14-16H2,1-2H3;/p+1
InChIKeyWMRJJZZWCSRCKZ-UHFFFAOYSA-O
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium
CID 160826821
1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium
CID 159400657
1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide
CID 159037785
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
CID 159015876
1,1-dibenzylazepan-1-ium
CID 21458884
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide
CID 155615075
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium
CID 160556912
2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
CID 168813709
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium?
The IUPAC name of 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium (CID 158612693) is 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium.
What is the SMILES notation for 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium?
The canonical SMILES for 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium is Cc1cc(O)cc(C)c1CC(=O)C[N+]1(Cc2ccccc2)CCCC1.[Y].
What is the InChIKey of 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium?
The InChIKey is WMRJJZZWCSRCKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27NO2.Y/c1-17-12-20(24)13-18(2)22(17)14-21(25)16-23(10-6-7-11-23)15-19-8-4-3-5-9-19;/h3-5,8-9,12-13H,6-7,10-11,14-16H2,1-2H3;/p+1.
What are the key properties of 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium?
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium has a molecular weight of 427.38 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium is sourced from PubChem (CID 158612693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).