2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane

C50H97N5O — CID 160529531

IUPAC2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane
SMILESC.C.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.COc1cnc(C(C)(C)C)cn1
InChIInChI=1S/C9H14N2O.3C9H13N.6C2H6.2CH4/c1-9(2,3)7-5-11-8(12-4)6-10-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;6*1-2;;/h5-6H,1-4H3;3*4-7H,1-3H3;6*1-2H3;2*1H4
InChIKeyQVIWBCKGZQFQKD-UHFFFAOYSA-N
MW784.36 g/mol
LogP16.35
Rot. Bonds1

About 2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane

2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane (PubChem CID 160529531) has the molecular formula C50H97N5O and a molecular weight of 784.36 g/mol. Its IUPAC name is 2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane.

Molecular Properties

Compound Name2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane
PubChem CID160529531
Molecular FormulaC50H97N5O
Molecular Weight784.36 g/mol
Exact Mass783.77
IUPAC Name2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane
SMILESC.C.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.COc1cnc(C(C)(C)C)cn1
InChIInChI=1S/C9H14N2O.3C9H13N.6C2H6.2CH4/c1-9(2,3)7-5-11-8(12-4)6-10-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;6*1-2;;/h5-6H,1-4H3;3*4-7H,1-3H3;6*1-2H3;2*1H4
InChIKeyQVIWBCKGZQFQKD-UHFFFAOYSA-N
XLogP16.35
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.36
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane?
The IUPAC name of 2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane (CID 160529531) is 2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane.
What is the SMILES notation for 2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane?
The canonical SMILES for 2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane is C.C.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.COc1cnc(C(C)(C)C)cn1.
What is the InChIKey of 2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane?
The InChIKey is QVIWBCKGZQFQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O.3C9H13N.6C2H6.2CH4/c1-9(2,3)7-5-11-8(12-4)6-10-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;6*1-2;;/h5-6H,1-4H3;3*4-7H,1-3H3;6*1-2H3;2*1H4.
What are the key properties of 2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane?
2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane has a molecular weight of 784.36 g/mol, XLogP of 16.35, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane is sourced from PubChem (CID 160529531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).