6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine

C18H34N2 — CID 123149816

IUPAC6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine
SMILESCCC(CC)CCCCC1=CN=CCN1CCC(C)C
InChIInChI=1S/C18H34N2/c1-5-17(6-2)9-7-8-10-18-15-19-12-14-20(18)13-11-16(3)4/h12,15-17H,5-11,13-14H2,1-4H3
InChIKeyPUERVHIIYQSHFX-UHFFFAOYSA-N
MW278.48 g/mol
LogP5.26
Rot. Bonds10

About 6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine

6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine (PubChem CID 123149816) has the molecular formula C18H34N2 and a molecular weight of 278.48 g/mol. Its IUPAC name is 6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine.

Molecular Properties

Compound Name6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine
PubChem CID123149816
Molecular FormulaC18H34N2
Molecular Weight278.48 g/mol
Exact Mass278.27
IUPAC Name6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine
SMILESCCC(CC)CCCCC1=CN=CCN1CCC(C)C
InChIInChI=1S/C18H34N2/c1-5-17(6-2)9-7-8-10-18-15-19-12-14-20(18)13-11-16(3)4/h12,15-17H,5-11,13-14H2,1-4H3
InChIKeyPUERVHIIYQSHFX-UHFFFAOYSA-N
XLogP5.26
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-ethyloctyl)-4-octylbenzene
CID 142518839
3,7-diethylnonane
CID 22089120
3-ethyl-8-methyldecane
CID 57490930
10-ethyl-2-methyltridecane
CID 173195663
3-ethyl-10-methyldodecane
CID 54169175
11-ethyl-2,4,5-trimethyltridecane
CID 91241452
5-hexyl-1-(6-methylheptyl)triazole
CID 126566666
4-methyl-3-(5-methylhexyl)-1,2,4-triazole
CID 121323792
3-ethylpentacosane
CID 22224239
3-ethyloctane;propane
CID 143682929
3-ethylicosane
CID 528487
1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene
CID 143814154

Frequently Asked Questions

What is the IUPAC name of 6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine?
The IUPAC name of 6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine (CID 123149816) is 6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine.
What is the SMILES notation for 6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine?
The canonical SMILES for 6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine is CCC(CC)CCCCC1=CN=CCN1CCC(C)C.
What is the InChIKey of 6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine?
The InChIKey is PUERVHIIYQSHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2/c1-5-17(6-2)9-7-8-10-18-15-19-12-14-20(18)13-11-16(3)4/h12,15-17H,5-11,13-14H2,1-4H3.
What are the key properties of 6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine?
6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine has a molecular weight of 278.48 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine is sourced from PubChem (CID 123149816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).