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

C26H46N2O2 — CID 174535979

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCc1nc(C)c(C)nc1C
InChIInChI=1S/C26H46N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)30-21-25-24(4)27-22(2)23(3)28-25/h5-21H2,1-4H3
InChIKeyVUOVDCVYQZKDEV-UHFFFAOYSA-N
MW418.67 g/mol
LogP7.71
Rot. Bonds18

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

(3,5,6-trimethylpyrazin-2-yl)methyl octadecanoate (PubChem CID 174535979) has the molecular formula C26H46N2O2 and a molecular weight of 418.67 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl octadecanoate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl octadecanoate
PubChem CID174535979
Molecular FormulaC26H46N2O2
Molecular Weight418.67 g/mol
Exact Mass418.36
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCc1nc(C)c(C)nc1C
InChIInChI=1S/C26H46N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)30-21-25-24(4)27-22(2)23(3)28-25/h5-21H2,1-4H3
InChIKeyVUOVDCVYQZKDEV-UHFFFAOYSA-N
XLogP7.71
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 57.71
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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Related Compounds

(3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 53258136
(3,5,6-Trimethylpyrazin-2-yl)methyl hexadecanoate
CID 71725119
(3,5,6-Trimethylpyrazin-2-yl)methyl propanoate
CID 141222359
(3,5,6-Trimethylpyrazin-2-yl)methyl butanoate
CID 141222364
Ethane;(3,5,6-trimethylpyrazin-2-yl)methyl acetate
CID 145330912
Diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate
CID 146258357
Hexadecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol
CID 157510163
Dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol
CID 159147373
Octadecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol
CID 161702875
(3,5,6-Trimethylpyrazin-2-yl)methyl dodecanoate
CID 174550377
(3,5,6-Trimethylpyrazin-2-yl)methyl propanoate;hydrochloride
CID 174591443
Bis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate
CID 175496786

Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl octadecanoate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl octadecanoate (CID 174535979) is (3,5,6-trimethylpyrazin-2-yl)methyl octadecanoate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl octadecanoate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCc1nc(C)c(C)nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl octadecanoate?
The InChIKey is VUOVDCVYQZKDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)30-21-25-24(4)27-22(2)23(3)28-25/h5-21H2,1-4H3.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl octadecanoate?
(3,5,6-trimethylpyrazin-2-yl)methyl octadecanoate has a molecular weight of 418.67 g/mol, XLogP of 7.71, 18 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 octadecanoate is sourced from PubChem (CID 174535979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).