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

C41H68N2 — CID 88556771

IUPAC3-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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)C
InChIInChI=1S/C41H68N2/c1-15-18-20-22-24-34(32(6)40(8,9)10)28-30(4)36-26-27-37(39(43-14)38(36)42-13)31(5)29-35(25-23-21-19-16-2)33(7)41(11,12)17-3/h26-29H,15-25H2,1-14H3/b30-28+,31-29+,34-32+,35-33+,42-38+,43-39-
InChIKeyPJGZBPKQCKUBAK-NHQFYSGUSA-N
MW589.01 g/mol
LogP12.94
Rot. Bonds16

About 3-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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 88556771) has the molecular formula C41H68N2 and a molecular weight of 589.01 g/mol. Its IUPAC name is 3-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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 CID88556771
Molecular FormulaC41H68N2
Molecular Weight589.01 g/mol
Exact Mass588.54
IUPAC Name3-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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)C
InChIInChI=1S/C41H68N2/c1-15-18-20-22-24-34(32(6)40(8,9)10)28-30(4)36-26-27-37(39(43-14)38(36)42-13)31(5)29-35(25-23-21-19-16-2)33(7)41(11,12)17-3/h26-29H,15-25H2,1-14H3/b30-28+,31-29+,34-32+,35-33+,42-38+,43-39-
InChIKeyPJGZBPKQCKUBAK-NHQFYSGUSA-N
XLogP12.94
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.01
LogP ≤ 512.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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 88556771) is 3-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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)C.
What is the InChIKey of 3-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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 PJGZBPKQCKUBAK-NHQFYSGUSA-N. The full InChI is InChI=1S/C41H68N2/c1-15-18-20-22-24-34(32(6)40(8,9)10)28-30(4)36-26-27-37(39(43-14)38(36)42-13)31(5)29-35(25-23-21-19-16-2)33(7)41(11,12)17-3/h26-29H,15-25H2,1-14H3/b30-28+,31-29+,34-32+,35-33+,42-38+,43-39-.
What are the key properties of 3-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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 589.01 g/mol, XLogP of 12.94, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(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 88556771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).