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

C22H38N2 — CID 18172614

IUPAC1-N,4-N-di(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine
SMILESCCCCCCC(C)N=C1C=CC(=NC(C)CCCCCC)C=C1
InChIInChI=1S/C22H38N2/c1-5-7-9-11-13-19(3)23-21-15-17-22(18-16-21)24-20(4)14-12-10-8-6-2/h15-20H,5-14H2,1-4H3/b23-21-,24-22+
InChIKeyCBJVJPMISBCCQM-MMUCEYJRSA-N
MW330.56 g/mol
LogP6.71
Rot. Bonds12

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

1-N,4-N-di(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine (PubChem CID 18172614) has the molecular formula C22H38N2 and a molecular weight of 330.56 g/mol. Its IUPAC name is 1-N,4-N-di(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name1-N,4-N-di(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine
PubChem CID18172614
Molecular FormulaC22H38N2
Molecular Weight330.56 g/mol
Exact Mass330.30
IUPAC Name1-N,4-N-di(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine
SMILESCCCCCCC(C)N=C1C=CC(=NC(C)CCCCCC)C=C1
InChIInChI=1S/C22H38N2/c1-5-7-9-11-13-19(3)23-21-15-17-22(18-16-21)24-20(4)14-12-10-8-6-2/h15-20H,5-14H2,1-4H3/b23-21-,24-22+
InChIKeyCBJVJPMISBCCQM-MMUCEYJRSA-N
XLogP6.71
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 1-N,4-N-di(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine (CID 18172614) is 1-N,4-N-di(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 1-N,4-N-di(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 1-N,4-N-di(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine is CCCCCCC(C)N=C1C=CC(=NC(C)CCCCCC)C=C1.
What is the InChIKey of 1-N,4-N-di(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The InChIKey is CBJVJPMISBCCQM-MMUCEYJRSA-N. The full InChI is InChI=1S/C22H38N2/c1-5-7-9-11-13-19(3)23-21-15-17-22(18-16-21)24-20(4)14-12-10-8-6-2/h15-20H,5-14H2,1-4H3/b23-21-,24-22+.
What are the key properties of 1-N,4-N-di(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
1-N,4-N-di(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine has a molecular weight of 330.56 g/mol, XLogP of 6.71, 12 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(octan-2-yl)cyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 18172614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).