methyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate

C16H18NO3+ — CID 57238377

IUPACmethyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate
SMILESCOOC(=O)c1ccc(-c2cc[n+](C)c(C)c2C)cc1
InChIInChI=1S/C16H18NO3/c1-11-12(2)17(3)10-9-15(11)13-5-7-14(8-6-13)16(18)20-19-4/h5-10H,1-4H3/q+1
InChIKeyMSVIPIKVFSBZNC-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.51
Rot. Bonds3

About methyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate

methyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate (PubChem CID 57238377) has the molecular formula C16H18NO3+ and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate.

Molecular Properties

Compound Namemethyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate
PubChem CID57238377
Molecular FormulaC16H18NO3+
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Namemethyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate
SMILESCOOC(=O)c1ccc(-c2cc[n+](C)c(C)c2C)cc1
InChIInChI=1S/C16H18NO3/c1-11-12(2)17(3)10-9-15(11)13-5-7-14(8-6-13)16(18)20-19-4/h5-10H,1-4H3/q+1
InChIKeyMSVIPIKVFSBZNC-UHFFFAOYSA-N
XLogP2.51
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate
CID 58997463
1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate
CID 173266637
3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
CID 53227860
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
carboxy 4-methylbenzenecarboperoxoate
CID 18373615
[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate
CID 163593523
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate?
The IUPAC name of methyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate (CID 57238377) is methyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate.
What is the SMILES notation for methyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate?
The canonical SMILES for methyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate is COOC(=O)c1ccc(-c2cc[n+](C)c(C)c2C)cc1.
What is the InChIKey of methyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate?
The InChIKey is MSVIPIKVFSBZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO3/c1-11-12(2)17(3)10-9-15(11)13-5-7-14(8-6-13)16(18)20-19-4/h5-10H,1-4H3/q+1.
What are the key properties of methyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate?
methyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate has a molecular weight of 272.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2,3-trimethylpyridin-1-ium-4-yl)benzenecarboperoxoate is sourced from PubChem (CID 57238377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).