butyl 4-benzylpyrazin-4-ium-2-carboxylate

C16H19N2O2+ — CID 139735668

IUPACbutyl 4-benzylpyrazin-4-ium-2-carboxylate
SMILESCCCCOC(=O)c1c[n+](Cc2ccccc2)ccn1
InChIInChI=1S/C16H19N2O2/c1-2-3-11-20-16(19)15-13-18(10-9-17-15)12-14-7-5-4-6-8-14/h4-10,13H,2-3,11-12H2,1H3/q+1
InChIKeyAGUYZKTVPGBEHS-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.37
Rot. Bonds6

About butyl 4-benzylpyrazin-4-ium-2-carboxylate

butyl 4-benzylpyrazin-4-ium-2-carboxylate (PubChem CID 139735668) has the molecular formula C16H19N2O2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is butyl 4-benzylpyrazin-4-ium-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-benzylpyrazin-4-ium-2-carboxylate
PubChem CID139735668
Molecular FormulaC16H19N2O2+
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Namebutyl 4-benzylpyrazin-4-ium-2-carboxylate
SMILESCCCCOC(=O)c1c[n+](Cc2ccccc2)ccn1
InChIInChI=1S/C16H19N2O2/c1-2-3-11-20-16(19)15-13-18(10-9-17-15)12-14-7-5-4-6-8-14/h4-10,13H,2-3,11-12H2,1H3/q+1
InChIKeyAGUYZKTVPGBEHS-UHFFFAOYSA-N
XLogP2.37
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

octyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737937
(2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate
CID 139736651
2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710089
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl 5-aminopyridine-2-carboxylate
CID 81315833
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710093
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947

Frequently Asked Questions

What is the IUPAC name of butyl 4-benzylpyrazin-4-ium-2-carboxylate?
The IUPAC name of butyl 4-benzylpyrazin-4-ium-2-carboxylate (CID 139735668) is butyl 4-benzylpyrazin-4-ium-2-carboxylate.
What is the SMILES notation for butyl 4-benzylpyrazin-4-ium-2-carboxylate?
The canonical SMILES for butyl 4-benzylpyrazin-4-ium-2-carboxylate is CCCCOC(=O)c1c[n+](Cc2ccccc2)ccn1.
What is the InChIKey of butyl 4-benzylpyrazin-4-ium-2-carboxylate?
The InChIKey is AGUYZKTVPGBEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O2/c1-2-3-11-20-16(19)15-13-18(10-9-17-15)12-14-7-5-4-6-8-14/h4-10,13H,2-3,11-12H2,1H3/q+1.
What are the key properties of butyl 4-benzylpyrazin-4-ium-2-carboxylate?
butyl 4-benzylpyrazin-4-ium-2-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-benzylpyrazin-4-ium-2-carboxylate is sourced from PubChem (CID 139735668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).