3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine

C31H48N2 — CID 129212588

IUPAC3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
SMILESCCC(C)(C)/C(C)=C/C=C(\C)C1=CC=C(/C(C)=C/C=C(\C)C(C)(CC)CC)C(=N/C)/C1=N/C
InChIInChI=1S/C31H48N2/c1-13-30(8,9)24(6)18-16-22(4)26-20-21-27(29(33-12)28(26)32-11)23(5)17-19-25(7)31(10,14-2)15-3/h16-21H,13-15H2,1-12H3/b22-16+,23-17+,24-18+,25-19+,32-28+,33-29-
InChIKeyURULGJLWNJHLFJ-AGCFLYEJSA-N
MW448.74 g/mol
LogP9.04
Rot. Bonds9

About 3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine

3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 129212588) has the molecular formula C31H48N2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID129212588
Molecular FormulaC31H48N2
Molecular Weight448.74 g/mol
Exact Mass448.38
IUPAC Name3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
SMILESCCC(C)(C)/C(C)=C/C=C(\C)C1=CC=C(/C(C)=C/C=C(\C)C(C)(CC)CC)C(=N/C)/C1=N/C
InChIInChI=1S/C31H48N2/c1-13-30(8,9)24(6)18-16-22(4)26-20-21-27(29(33-12)28(26)32-11)23(5)17-19-25(7)31(10,14-2)15-3/h16-21H,13-15H2,1-12H3/b22-16+,23-17+,24-18+,25-19+,32-28+,33-29-
InChIKeyURULGJLWNJHLFJ-AGCFLYEJSA-N
XLogP9.04
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 59.04
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': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (CID 129212588) is 3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine is CCC(C)(C)/C(C)=C/C=C(\C)C1=CC=C(/C(C)=C/C=C(\C)C(C)(CC)CC)C(=N/C)/C1=N/C.
What is the InChIKey of 3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is URULGJLWNJHLFJ-AGCFLYEJSA-N. The full InChI is InChI=1S/C31H48N2/c1-13-30(8,9)24(6)18-16-22(4)26-20-21-27(29(33-12)28(26)32-11)23(5)17-19-25(7)31(10,14-2)15-3/h16-21H,13-15H2,1-12H3/b22-16+,23-17+,24-18+,25-19+,32-28+,33-29-.
What are the key properties of 3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 448.74 g/mol, XLogP of 9.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-6-ethyl-5,6-dimethylocta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 129212588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).