3-[(2E,4E)-5,6-dimethylhepta-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

C28H42N2 — CID 88673397

IUPAC3-[(2E,4E)-5,6-dimethylhepta-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)C)C(=N\C)/C1=N\C
InChIInChI=1S/C28H42N2/c1-12-28(8,9)23(7)16-15-22(6)25-18-17-24(26(29-10)27(25)30-11)21(5)14-13-20(4)19(2)3/h13-19H,12H2,1-11H3/b20-13+,21-14+,22-15+,23-16+,29-26+,30-27-
InChIKeyRGEHVXSCMISGKF-KMUFKXLISA-N
MW406.66 g/mol
LogP7.87
Rot. Bonds7

About 3-[(2E,4E)-5,6-dimethylhepta-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)-5,6-dimethylhepta-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 88673397) has the molecular formula C28H42N2 and a molecular weight of 406.66 g/mol. Its IUPAC name is 3-[(2E,4E)-5,6-dimethylhepta-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)-5,6-dimethylhepta-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 CID88673397
Molecular FormulaC28H42N2
Molecular Weight406.66 g/mol
Exact Mass406.33
IUPAC Name3-[(2E,4E)-5,6-dimethylhepta-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)C)C(=N\C)/C1=N\C
InChIInChI=1S/C28H42N2/c1-12-28(8,9)23(7)16-15-22(6)25-18-17-24(26(29-10)27(25)30-11)21(5)14-13-20(4)19(2)3/h13-19H,12H2,1-11H3/b20-13+,21-14+,22-15+,23-16+,29-26+,30-27-
InChIKeyRGEHVXSCMISGKF-KMUFKXLISA-N
XLogP7.87
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 57.87
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)-5,6-dimethylhepta-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)-5,6-dimethylhepta-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)-5,6-dimethylhepta-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 88673397) is 3-[(2E,4E)-5,6-dimethylhepta-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)-5,6-dimethylhepta-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)-5,6-dimethylhepta-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)C)C(=N\C)/C1=N\C.
What is the InChIKey of 3-[(2E,4E)-5,6-dimethylhepta-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 RGEHVXSCMISGKF-KMUFKXLISA-N. The full InChI is InChI=1S/C28H42N2/c1-12-28(8,9)23(7)16-15-22(6)25-18-17-24(26(29-10)27(25)30-11)21(5)14-13-20(4)19(2)3/h13-19H,12H2,1-11H3/b20-13+,21-14+,22-15+,23-16+,29-26+,30-27-.
What are the key properties of 3-[(2E,4E)-5,6-dimethylhepta-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)-5,6-dimethylhepta-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 406.66 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-5,6-dimethylhepta-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 88673397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).