1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide

C16H21N2O4+ — CID 3100711

IUPAC1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCCCC1CC(C)(C(=O)C[n+]2cccc(C(N)=O)c2)OC1=O
InChIInChI=1S/C16H20N2O4/c1-3-5-11-8-16(2,22-15(11)21)13(19)10-18-7-4-6-12(9-18)14(17)20/h4,6-7,9,11H,3,5,8,10H2,1-2H3,(H-,17,20)/p+1
InChIKeyMXEDMLHKHITQEU-UHFFFAOYSA-O
MW305.35 g/mol
LogP0.76
Rot. Bonds6

About 1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide

1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide (PubChem CID 3100711) has the molecular formula C16H21N2O4+ and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
PubChem CID3100711
Molecular FormulaC16H21N2O4+
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCCCC1CC(C)(C(=O)C[n+]2cccc(C(N)=O)c2)OC1=O
InChIInChI=1S/C16H20N2O4/c1-3-5-11-8-16(2,22-15(11)21)13(19)10-18-7-4-6-12(9-18)14(17)20/h4,6-7,9,11H,3,5,8,10H2,1-2H3,(H-,17,20)/p+1
InChIKeyMXEDMLHKHITQEU-UHFFFAOYSA-O
XLogP0.76
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
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 1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide (CID 3100711) is 1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide is CCCC1CC(C)(C(=O)C[n+]2cccc(C(N)=O)c2)OC1=O.
What is the InChIKey of 1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is MXEDMLHKHITQEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N2O4/c1-3-5-11-8-16(2,22-15(11)21)13(19)10-18-7-4-6-12(9-18)14(17)20/h4,6-7,9,11H,3,5,8,10H2,1-2H3,(H-,17,20)/p+1.
What are the key properties of 1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 305.35 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 3100711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).