diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate

C22H36N2O4 — CID 146258357

IUPACdiheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate
SMILESCCCCCCCOC(=O)c1nc(C)c(C(=O)OCCCCCCC)nc1C
InChIInChI=1S/C22H36N2O4/c1-5-7-9-11-13-15-27-21(25)19-17(3)24-20(18(4)23-19)22(26)28-16-14-12-10-8-6-2/h5-16H2,1-4H3
InChIKeySIKSLGIEIIVGRR-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.35
Rot. Bonds14

About diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate

diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate (PubChem CID 146258357) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate.

Molecular Properties

Compound Namediheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate
PubChem CID146258357
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Namediheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate
SMILESCCCCCCCOC(=O)c1nc(C)c(C(=O)OCCCCCCC)nc1C
InChIInChI=1S/C22H36N2O4/c1-5-7-9-11-13-15-27-21(25)19-17(3)24-20(18(4)23-19)22(26)28-16-14-12-10-8-6-2/h5-16H2,1-4H3
InChIKeySIKSLGIEIIVGRR-UHFFFAOYSA-N
XLogP5.35
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3,6-dimethylpyrazine-2,5-dicarboxylate
CID 236705
Dimethyl 3,6-dimethylpyrazine-2,5-dicarboxylate
CID 3409976
Ethyl 5,6-dicyano-3-methylpyrazine-2-carboxylate
CID 11850913
Tetraethyl pyrazine-2,3,5,6-tetracarboxylate
CID 21818232
Ethyl 3,5,6-trimethylpyrazine-2-carboxylate
CID 53428719
Methyl 3,6-dimethyl-5-(trifluoromethyl)pyrazine-2-carboxylate
CID 172362464
Methyl 5-(difluoromethyl)-3,6-dimethylpyrazine-2-carboxylate
CID 176833233
3,5,6-Trimethyl-2-pyrazinecarboxylic acid 1-octen-3-yl ester
CID 129831555
3,6-Dimethyl-2,5-pyrazinedicarboxylic acid 1-octen-3-yl ester
CID 129831557
Dimethyl 5,6-dimethylpyrazine-2,3-dicarboxylate
CID 12751593
Dimethyl 5,6-bis(3-propoxyprop-1-ynyl)pyrazine-2,3-dicarboxylate
CID 15383456
5,6-Bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid
CID 20554662

Frequently Asked Questions

What is the IUPAC name of diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate?
The IUPAC name of diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate (CID 146258357) is diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate.
What is the SMILES notation for diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate?
The canonical SMILES for diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate is CCCCCCCOC(=O)c1nc(C)c(C(=O)OCCCCCCC)nc1C.
What is the InChIKey of diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate?
The InChIKey is SIKSLGIEIIVGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-5-7-9-11-13-15-27-21(25)19-17(3)24-20(18(4)23-19)22(26)28-16-14-12-10-8-6-2/h5-16H2,1-4H3.
What are the key properties of diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate?
diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate has a molecular weight of 392.54 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl 3,6-dimethylpyrazine-2,5-dicarboxylate is sourced from PubChem (CID 146258357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).