1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine

C14H22N2 — CID 18172612

IUPAC1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine
SMILESCCC(C)N=C1C=CC(=NC(C)CC)C=C1
InChIInChI=1S/C14H22N2/c1-5-11(3)15-13-7-9-14(10-8-13)16-12(4)6-2/h7-12H,5-6H2,1-4H3/b15-13-,16-14+
InChIKeyWLGPFDXTKQNTTJ-VCFJNTAESA-N
MW218.34 g/mol
LogP3.59
Rot. Bonds4

About 1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine

1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine (PubChem CID 18172612) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine
PubChem CID18172612
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine
SMILESCCC(C)N=C1C=CC(=NC(C)CC)C=C1
InChIInChI=1S/C14H22N2/c1-5-11(3)15-13-7-9-14(10-8-13)16-12(4)6-2/h7-12H,5-6H2,1-4H3/b15-13-,16-14+
InChIKeyWLGPFDXTKQNTTJ-VCFJNTAESA-N
XLogP3.59
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine (CID 18172612) is 1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine is CCC(C)N=C1C=CC(=NC(C)CC)C=C1.
What is the InChIKey of 1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The InChIKey is WLGPFDXTKQNTTJ-VCFJNTAESA-N. The full InChI is InChI=1S/C14H22N2/c1-5-11(3)15-13-7-9-14(10-8-13)16-12(4)6-2/h7-12H,5-6H2,1-4H3/b15-13-,16-14+.
What are the key properties of 1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine has a molecular weight of 218.34 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-di(butan-2-yl)cyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 18172612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).