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

C15H15IN2O3 — CID 138705862

IUPAC[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
SMILESC[n+]1cccc(C(=O)NCOC(=O)c2ccccc2)c1.[I-]
InChIInChI=1S/C15H14N2O3.HI/c1-17-9-5-8-13(10-17)14(18)16-11-20-15(19)12-6-3-2-4-7-12;/h2-10H,11H2,1H3;1H
InChIKeyMYHPZEPJJZJYGX-UHFFFAOYSA-N
MW398.20 g/mol
LogP-1.94
Rot. Bonds4

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

[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide (PubChem CID 138705862) has the molecular formula C15H15IN2O3 and a molecular weight of 398.20 g/mol. Its IUPAC name is [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide.

Molecular Properties

Compound Name[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
PubChem CID138705862
Molecular FormulaC15H15IN2O3
Molecular Weight398.20 g/mol
Exact Mass398.01
IUPAC Name[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
SMILESC[n+]1cccc(C(=O)NCOC(=O)c2ccccc2)c1.[I-]
InChIInChI=1S/C15H14N2O3.HI/c1-17-9-5-8-13(10-17)14(18)16-11-20-15(19)12-6-3-2-4-7-12;/h2-10H,11H2,1H3;1H
InChIKeyMYHPZEPJJZJYGX-UHFFFAOYSA-N
XLogP-1.94
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 5-1.94
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 2-methylpropanoate iodide
CID 138705814
[(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-(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
methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate
CID 4041208
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate
CID 59745063
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate
CID 70623864
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 11671438

Frequently Asked Questions

What is the IUPAC name of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide?
The IUPAC name of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide (CID 138705862) is [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide.
What is the SMILES notation for [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide?
The canonical SMILES for [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide is C[n+]1cccc(C(=O)NCOC(=O)c2ccccc2)c1.[I-].
What is the InChIKey of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide?
The InChIKey is MYHPZEPJJZJYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3.HI/c1-17-9-5-8-13(10-17)14(18)16-11-20-15(19)12-6-3-2-4-7-12;/h2-10H,11H2,1H3;1H.
What are the key properties of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide?
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide has a molecular weight of 398.20 g/mol, XLogP of -1.94, 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 benzoate iodide is sourced from PubChem (CID 138705862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).