[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide

C12H17IN2O3 — CID 138705814

IUPAC[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide
SMILESCC(C)C(=O)OCNC(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C12H16N2O3.HI/c1-9(2)12(16)17-8-13-11(15)10-5-4-6-14(3)7-10;/h4-7,9H,8H2,1-3H3;1H
InChIKeyOUNISYCSMBXYCR-UHFFFAOYSA-N
MW364.18 g/mol
LogP-2.60
Rot. Bonds4

About [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide

[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide (PubChem CID 138705814) has the molecular formula C12H17IN2O3 and a molecular weight of 364.18 g/mol. Its IUPAC name is [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide.

Molecular Properties

Compound Name[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide
PubChem CID138705814
Molecular FormulaC12H17IN2O3
Molecular Weight364.18 g/mol
Exact Mass364.03
IUPAC Name[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide
SMILESCC(C)C(=O)OCNC(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C12H16N2O3.HI/c1-9(2)12(16)17-8-13-11(15)10-5-4-6-14(3)7-10;/h4-7,9H,8H2,1-3H3;1H
InChIKeyOUNISYCSMBXYCR-UHFFFAOYSA-N
XLogP-2.60
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate
CID 138705846
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate
CID 163204268
1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide
CID 138705852
1-methyl-N-oxidopyridin-1-ium-3-carboxamide
CID 51373503
1-methyl-N-(2-phenylethyl)pyridin-1-ium-3-carboxamide
CID 13473407
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide
CID 3578527
benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
CID 22402646
cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
CID 22402671
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121

Frequently Asked Questions

What is the IUPAC name of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide?
The IUPAC name of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide (CID 138705814) is [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide.
What is the SMILES notation for [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide?
The canonical SMILES for [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide is CC(C)C(=O)OCNC(=O)c1ccc[n+](C)c1.[I-].
What is the InChIKey of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide?
The InChIKey is OUNISYCSMBXYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.HI/c1-9(2)12(16)17-8-13-11(15)10-5-4-6-14(3)7-10;/h4-7,9H,8H2,1-3H3;1H.
What are the key properties of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide?
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide has a molecular weight of 364.18 g/mol, XLogP of -2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide is sourced from PubChem (CID 138705814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).