1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene

C57H85N3OS — CID 160508575

IUPAC1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene
SMILESCC1CCC(C)CC1.CC1CCN(C)CC1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1cccc(C)c1
InChIInChI=1S/C8H16.2C8H10.C7H15N.2C7H9N.C6H8O.C6H8S/c2*1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-4-6(2)7-5/h7-8H,3-6H2,1-2H3;2*3-6H,1-2H3;7H,3-6H2,1-2H3;2*3-5H,1-2H3;2*3-4H,1-2H3
InChIKeyQSSWRNIABZPWDW-UHFFFAOYSA-N
MW860.39 g/mol
LogP16.45
Rot. Bonds

About 1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene

1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene (PubChem CID 160508575) has the molecular formula C57H85N3OS and a molecular weight of 860.39 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene
PubChem CID160508575
Molecular FormulaC57H85N3OS
Molecular Weight860.39 g/mol
Exact Mass859.64
IUPAC Name1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene
SMILESCC1CCC(C)CC1.CC1CCN(C)CC1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1cccc(C)c1
InChIInChI=1S/C8H16.2C8H10.C7H15N.2C7H9N.C6H8O.C6H8S/c2*1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-4-6(2)7-5/h7-8H,3-6H2,1-2H3;2*3-6H,1-2H3;7H,3-6H2,1-2H3;2*3-5H,1-2H3;2*3-4H,1-2H3
InChIKeyQSSWRNIABZPWDW-UHFFFAOYSA-N
XLogP16.45
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.39
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene?
The IUPAC name of 1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene (CID 160508575) is 1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene.
What is the SMILES notation for 1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene?
The canonical SMILES for 1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene is CC1CCC(C)CC1.CC1CCN(C)CC1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1cccc(C)c1.
What is the InChIKey of 1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene?
The InChIKey is QSSWRNIABZPWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.2C8H10.C7H15N.2C7H9N.C6H8O.C6H8S/c2*1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-4-6(2)7-5/h7-8H,3-6H2,1-2H3;2*3-6H,1-2H3;7H,3-6H2,1-2H3;2*3-5H,1-2H3;2*3-4H,1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene?
1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene has a molecular weight of 860.39 g/mol, XLogP of 16.45, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;2,5-dimethylfuran;1,4-dimethylpiperidine;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 160508575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).