3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine

C42H70N2 — CID 89001590

IUPAC3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine
SMILESCCCCCCC(/C=C(\C)C1=CC=C(/C(C)=C/C(CCCCCC)=C(\C)C(C)(C)CC)C(=N/C)/C1=N\C)=C(/C)C(C)(C)CC
InChIInChI=1S/C42H70N2/c1-15-19-21-23-25-35(33(7)41(9,10)17-3)29-31(5)37-27-28-38(40(44-14)39(37)43-13)32(6)30-36(26-24-22-20-16-2)34(8)42(11,12)18-4/h27-30H,15-26H2,1-14H3/b31-29+,32-30+,35-33+,36-34+,43-39-,44-40-
InChIKeyXLNJUWRWFDDNLJ-GTVSIOMMSA-N
MW603.04 g/mol
LogP13.33
Rot. Bonds18

About 3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine

3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 89001590) has the molecular formula C42H70N2 and a molecular weight of 603.04 g/mol. Its IUPAC name is 3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine
PubChem CID89001590
Molecular FormulaC42H70N2
Molecular Weight603.04 g/mol
Exact Mass602.55
IUPAC Name3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine
SMILESCCCCCCC(/C=C(\C)C1=CC=C(/C(C)=C/C(CCCCCC)=C(\C)C(C)(C)CC)C(=N/C)/C1=N\C)=C(/C)C(C)(C)CC
InChIInChI=1S/C42H70N2/c1-15-19-21-23-25-35(33(7)41(9,10)17-3)29-31(5)37-27-28-38(40(44-14)39(37)43-13)32(6)30-36(26-24-22-20-16-2)34(8)42(11,12)18-4/h27-30H,15-26H2,1-14H3/b31-29+,32-30+,35-33+,36-34+,43-39-,44-40-
InChIKeyXLNJUWRWFDDNLJ-GTVSIOMMSA-N
XLogP13.33
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.04
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine (CID 89001590) is 3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine is CCCCCCC(/C=C(\C)C1=CC=C(/C(C)=C/C(CCCCCC)=C(\C)C(C)(C)CC)C(=N/C)/C1=N\C)=C(/C)C(C)(C)CC.
What is the InChIKey of 3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is XLNJUWRWFDDNLJ-GTVSIOMMSA-N. The full InChI is InChI=1S/C42H70N2/c1-15-19-21-23-25-35(33(7)41(9,10)17-3)29-31(5)37-27-28-38(40(44-14)39(37)43-13)32(6)30-36(26-24-22-20-16-2)34(8)42(11,12)18-4/h27-30H,15-26H2,1-14H3/b31-29+,32-30+,35-33+,36-34+,43-39-,44-40-.
What are the key properties of 3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine?
3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 603.04 g/mol, XLogP of 13.33, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 89001590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).