1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine

C20H20N4 — CID 139182392

IUPAC1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine
SMILESC1=CC(=N\CCc2ccccn2)/C(=N/CCc2ccccn2)C=C1
InChIInChI=1S/C20H20N4/c1-2-10-20(24-16-12-18-8-4-6-14-22-18)19(9-1)23-15-11-17-7-3-5-13-21-17/h1-10,13-14H,11-12,15-16H2/b23-19+,24-20+
InChIKeyOYZNWOLCEICDKI-BLVCXSLXSA-N
MW316.41 g/mol
LogP3.27
Rot. Bonds6

About 1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine

1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine (PubChem CID 139182392) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine
PubChem CID139182392
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine
SMILESC1=CC(=N\CCc2ccccn2)/C(=N/CCc2ccccn2)C=C1
InChIInChI=1S/C20H20N4/c1-2-10-20(24-16-12-18-8-4-6-14-22-18)19(9-1)23-15-11-17-7-3-5-13-21-17/h1-10,13-14H,11-12,15-16H2/b23-19+,24-20+
InChIKeyOYZNWOLCEICDKI-BLVCXSLXSA-N
XLogP3.27
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
2-(2-fluoroethyl)pyridine
CID 23246235
2-pyridin-2-ylethanamine;2-(2-pyridin-2-ylethyl)guanidine
CID 161239172
1,2,3-tris(2-pyridin-2-ylethyl)guanidine
CID 102500512
1,1,3,3-tetramethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024703
3,6-bis(2-pyridin-2-ylethyl)-1,2,4,5-tetrazine
CID 162747198
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068
2-ethylpyridine;sulfane
CID 67363352
2-pyridin-2-ylethylcarbamothioic S-acid
CID 87074091
(3S)-3-phenyl-5-(2-pyridin-2-ylethylimino)cyclohexan-1-one
CID 7243074
3-pyridin-2-ylpropanoyl chloride;hydrochloride
CID 87464337
dimethyl(2-pyridin-2-ylethyl)indigane
CID 19877468

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine (CID 139182392) is 1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine is C1=CC(=N\CCc2ccccn2)/C(=N/CCc2ccccn2)C=C1.
What is the InChIKey of 1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is OYZNWOLCEICDKI-BLVCXSLXSA-N. The full InChI is InChI=1S/C20H20N4/c1-2-10-20(24-16-12-18-8-4-6-14-22-18)19(9-1)23-15-11-17-7-3-5-13-21-17/h1-10,13-14H,11-12,15-16H2/b23-19+,24-20+.
What are the key properties of 1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine?
1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 316.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 139182392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).