1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium

C17H17N2OY+ — CID 160919560

IUPAC1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium
SMILES[C-]#[N+]c1cc(C)c(CC(=O)C[n+]2ccccc2)c(C)c1.[Y]
InChIInChI=1S/C17H17N2O.Y/c1-13-9-15(18-3)10-14(2)17(13)11-16(20)12-19-7-5-4-6-8-19;/h4-10H,11-12H2,1-2H3;/q+1;
InChIKeyRIZVJBAGLXZGMA-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.95
Rot. Bonds4

About 1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium

1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium (PubChem CID 160919560) has the molecular formula C17H17N2OY+ and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium.

Molecular Properties

Compound Name1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium
PubChem CID160919560
Molecular FormulaC17H17N2OY+
Molecular Weight354.24 g/mol
Exact Mass354.04
IUPAC Name1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium
SMILES[C-]#[N+]c1cc(C)c(CC(=O)C[n+]2ccccc2)c(C)c1.[Y]
InChIInChI=1S/C17H17N2O.Y/c1-13-9-15(18-3)10-14(2)17(13)11-16(20)12-19-7-5-4-6-8-19;/h4-10H,11-12H2,1-2H3;/q+1;
InChIKeyRIZVJBAGLXZGMA-UHFFFAOYSA-N
XLogP2.95
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate
CID 18684740
2-(4-isocyano-2-methylphenyl)acetic acid
CID 168831580
1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide
CID 158433478
1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide
CID 159964110
1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 2749537
ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide
CID 160973705
(2,4,6-trimethylphenyl)methylcarbamic acid
CID 67124074
1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide
CID 159447069
N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-pyridin-1-ium-1-ylacetamide
CID 3124102
2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide
CID 165110376
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium
CID 161152507

Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium?
The IUPAC name of 1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium (CID 160919560) is 1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium.
What is the SMILES notation for 1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium?
The canonical SMILES for 1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium is [C-]#[N+]c1cc(C)c(CC(=O)C[n+]2ccccc2)c(C)c1.[Y].
What is the InChIKey of 1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium?
The InChIKey is RIZVJBAGLXZGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2O.Y/c1-13-9-15(18-3)10-14(2)17(13)11-16(20)12-19-7-5-4-6-8-19;/h4-10H,11-12H2,1-2H3;/q+1;.
What are the key properties of 1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium?
1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium has a molecular weight of 354.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium is sourced from PubChem (CID 160919560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).