1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine

C22H38N2 — CID 18172613

IUPAC1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine
SMILESCCC(C)CC(CC)N=C1C=CC(=NC(CC)CC(C)CC)C=C1
InChIInChI=1S/C22H38N2/c1-7-17(5)15-19(9-3)23-21-11-13-22(14-12-21)24-20(10-4)16-18(6)8-2/h11-14,17-20H,7-10,15-16H2,1-6H3/b23-21-,24-22+
InChIKeyWUNPDWKLAHTNBQ-MMUCEYJRSA-N
MW330.56 g/mol
LogP6.42
Rot. Bonds10

About 1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine

1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine (PubChem CID 18172613) has the molecular formula C22H38N2 and a molecular weight of 330.56 g/mol. Its IUPAC name is 1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine
PubChem CID18172613
Molecular FormulaC22H38N2
Molecular Weight330.56 g/mol
Exact Mass330.30
IUPAC Name1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine
SMILESCCC(C)CC(CC)N=C1C=CC(=NC(CC)CC(C)CC)C=C1
InChIInChI=1S/C22H38N2/c1-7-17(5)15-19(9-3)23-21-11-13-22(14-12-21)24-20(10-4)16-18(6)8-2/h11-14,17-20H,7-10,15-16H2,1-6H3/b23-21-,24-22+
InChIKeyWUNPDWKLAHTNBQ-MMUCEYJRSA-N
XLogP6.42
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 56.42
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-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine (CID 18172613) is 1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine is CCC(C)CC(CC)N=C1C=CC(=NC(CC)CC(C)CC)C=C1.
What is the InChIKey of 1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine?
The InChIKey is WUNPDWKLAHTNBQ-MMUCEYJRSA-N. The full InChI is InChI=1S/C22H38N2/c1-7-17(5)15-19(9-3)23-21-11-13-22(14-12-21)24-20(10-4)16-18(6)8-2/h11-14,17-20H,7-10,15-16H2,1-6H3/b23-21-,24-22+.
What are the key properties of 1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine?
1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine has a molecular weight of 330.56 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 18172613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).