ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide

C17H18BrNO4 — CID 10959850

IUPACethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide
SMILESCCOC(=O)c1ccc[n+](CC(=O)c2ccc(OC)cc2)c1.[Br-]
InChIInChI=1S/C17H18NO4.BrH/c1-3-22-17(20)14-5-4-10-18(11-14)12-16(19)13-6-8-15(21-2)9-7-13;/h4-11H,3,12H2,1-2H3;1H/q+1;/p-1
InChIKeyQMYJERYTHLESCO-UHFFFAOYSA-M
MW380.24 g/mol
LogP-0.95
Rot. Bonds6

About ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide

ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide (PubChem CID 10959850) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide.

Molecular Properties

Compound Nameethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide
PubChem CID10959850
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Nameethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide
SMILESCCOC(=O)c1ccc[n+](CC(=O)c2ccc(OC)cc2)c1.[Br-]
InChIInChI=1S/C17H18NO4.BrH/c1-3-22-17(20)14-5-4-10-18(11-14)12-16(19)13-6-8-15(21-2)9-7-13;/h4-11H,3,12H2,1-2H3;1H/q+1;/p-1
InChIKeyQMYJERYTHLESCO-UHFFFAOYSA-M
XLogP-0.95
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 5-0.95
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 ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide?
The IUPAC name of ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide (CID 10959850) is ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide.
What is the SMILES notation for ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide?
The canonical SMILES for ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide is CCOC(=O)c1ccc[n+](CC(=O)c2ccc(OC)cc2)c1.[Br-].
What is the InChIKey of ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide?
The InChIKey is QMYJERYTHLESCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18NO4.BrH/c1-3-22-17(20)14-5-4-10-18(11-14)12-16(19)13-6-8-15(21-2)9-7-13;/h4-11H,3,12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide?
ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide has a molecular weight of 380.24 g/mol, XLogP of -0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide is sourced from PubChem (CID 10959850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).