(3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate

C24H42N2O2 — CID 71725119

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1nc(C)c(C)nc1C
InChIInChI=1S/C24H42N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)28-19-23-22(4)25-20(2)21(3)26-23/h5-19H2,1-4H3
InChIKeyOAJWBMBLOULLEW-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.93
Rot. Bonds16

About (3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate

(3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate (PubChem CID 71725119) has the molecular formula C24H42N2O2 and a molecular weight of 390.61 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate
PubChem CID71725119
Molecular FormulaC24H42N2O2
Molecular Weight390.61 g/mol
Exact Mass390.32
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1nc(C)c(C)nc1C
InChIInChI=1S/C24H42N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)28-19-23-22(4)25-20(2)21(3)26-23/h5-19H2,1-4H3
InChIKeyOAJWBMBLOULLEW-UHFFFAOYSA-N
XLogP6.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate (CID 71725119) is (3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCc1nc(C)c(C)nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate?
The InChIKey is OAJWBMBLOULLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)28-19-23-22(4)25-20(2)21(3)26-23/h5-19H2,1-4H3.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate?
(3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate has a molecular weight of 390.61 g/mol, XLogP of 6.93, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trimethylpyrazin-2-yl)methyl hexadecanoate is sourced from PubChem (CID 71725119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).