benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate

C15H17N2O2+ — CID 10661363

IUPACbenzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate
SMILESCN(C)c1cc[n+](C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C15H17N2O2/c1-16(2)14-8-10-17(11-9-14)15(18)19-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/q+1
InChIKeyMDEOAHYDKLZLJA-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.22
Rot. Bonds3

About benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate

benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate (PubChem CID 10661363) has the molecular formula C15H17N2O2+ and a molecular weight of 257.31 g/mol. Its IUPAC name is benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate
PubChem CID10661363
Molecular FormulaC15H17N2O2+
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Namebenzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate
SMILESCN(C)c1cc[n+](C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C15H17N2O2/c1-16(2)14-8-10-17(11-9-14)15(18)19-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/q+1
InChIKeyMDEOAHYDKLZLJA-UHFFFAOYSA-N
XLogP2.22
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzyl pyridin-1-ium-1-carboxylate
CID 13310399
benzyl pyridin-1-ium-1-carboxylate chloride
CID 13310398
benzyl N,N-dimethylcarbamate
CID 12963450
4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide
CID 5230750
tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide
CID 174709354
benzyl acetate
CID 8785
benzyl methylphosphanylformate
CID 146418354
3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate
CID 102375553
benzyl N-acetyl-N-aminocarbamate
CID 67604274
[methyl(phenylmethoxycarbonyl)carbamoyl] acetate
CID 166811069
benzyl 2-(dimethylamino)benzoate
CID 58143131
phenylmethoxycarbonyl acetate
CID 88811715

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate?
The IUPAC name of benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate (CID 10661363) is benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate.
What is the SMILES notation for benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate?
The canonical SMILES for benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate is CN(C)c1cc[n+](C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate?
The InChIKey is MDEOAHYDKLZLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O2/c1-16(2)14-8-10-17(11-9-14)15(18)19-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/q+1.
What are the key properties of benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate?
benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate has a molecular weight of 257.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate is sourced from PubChem (CID 10661363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).