[3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate

C25H27N2O4+ — CID 10482128

IUPAC[3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1COC(=O)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N2O4/c1-25(19-12-7-5-8-13-19,20-14-9-6-10-15-20)23(28)30-18-21-22(16-11-17-27(21)4)31-24(29)26(2)3/h5-17H,18H2,1-4H3/q+1
InChIKeyWHIMEOMPXHBKBV-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.62
Rot. Bonds6

About [3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate

[3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate (PubChem CID 10482128) has the molecular formula C25H27N2O4+ and a molecular weight of 419.50 g/mol. Its IUPAC name is [3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate.

Molecular Properties

Compound Name[3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate
PubChem CID10482128
Molecular FormulaC25H27N2O4+
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name[3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1COC(=O)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N2O4/c1-25(19-12-7-5-8-13-19,20-14-9-6-10-15-20)23(28)30-18-21-22(16-11-17-27(21)4)31-24(29)26(2)3/h5-17H,18H2,1-4H3/q+1
InChIKeyWHIMEOMPXHBKBV-UHFFFAOYSA-N
XLogP3.62
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate?
The IUPAC name of [3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate (CID 10482128) is [3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate.
What is the SMILES notation for [3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate?
The canonical SMILES for [3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate is CN(C)C(=O)Oc1ccc[n+](C)c1COC(=O)C(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate?
The InChIKey is WHIMEOMPXHBKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2O4/c1-25(19-12-7-5-8-13-19,20-14-9-6-10-15-20)23(28)30-18-21-22(16-11-17-27(21)4)31-24(29)26(2)3/h5-17H,18H2,1-4H3/q+1.
What are the key properties of [3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate?
[3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate has a molecular weight of 419.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylcarbamoyloxy)-1-methylpyridin-1-ium-2-yl]methyl 2,2-diphenylpropanoate is sourced from PubChem (CID 10482128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).