methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate

C16H18NO2+ — CID 18002468

IUPACmethyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc[n+](C(C)C)cc2)cc1
InChIInChI=1S/C16H18NO2/c1-12(2)17-10-8-14(9-11-17)13-4-6-15(7-5-13)16(18)19-3/h4-12H,1-3H3/q+1
InChIKeyGBVCOORAOSHSIE-UHFFFAOYSA-N
MW256.32 g/mol
LogP3.01
Rot. Bonds3

About methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate

methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate (PubChem CID 18002468) has the molecular formula C16H18NO2+ and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate
PubChem CID18002468
Molecular FormulaC16H18NO2+
Molecular Weight256.32 g/mol
Exact Mass256.13
IUPAC Namemethyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc[n+](C(C)C)cc2)cc1
InChIInChI=1S/C16H18NO2/c1-12(2)17-10-8-14(9-11-17)13-4-6-15(7-5-13)16(18)19-3/h4-12H,1-3H3/q+1
InChIKeyGBVCOORAOSHSIE-UHFFFAOYSA-N
XLogP3.01
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate?
The IUPAC name of methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate (CID 18002468) is methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate.
What is the SMILES notation for methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate?
The canonical SMILES for methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate is COC(=O)c1ccc(-c2cc[n+](C(C)C)cc2)cc1.
What is the InChIKey of methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate?
The InChIKey is GBVCOORAOSHSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO2/c1-12(2)17-10-8-14(9-11-17)13-4-6-15(7-5-13)16(18)19-3/h4-12H,1-3H3/q+1.
What are the key properties of methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate?
methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate has a molecular weight of 256.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate is sourced from PubChem (CID 18002468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).