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

C29H44N2 — CID 89001138

IUPAC1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-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)C(=N\C)/C1=N\C
InChIInChI=1S/C29H44N2/c1-13-29(9,10)23(5)17-15-21(3)25-19-18-24(26(30-11)27(25)31-12)20(2)14-16-22(4)28(6,7)8/h14-19H,13H2,1-12H3/b20-14+,21-15+,22-16+,23-17+,30-26+,31-27-
InChIKeyNIXXHNPLDJCDRW-WSDOECIXSA-N
MW420.69 g/mol
LogP8.26
Rot. Bonds6

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

1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 89001138) has the molecular formula C29H44N2 and a molecular weight of 420.69 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID89001138
Molecular FormulaC29H44N2
Molecular Weight420.69 g/mol
Exact Mass420.35
IUPAC Name1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-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)C(=N\C)/C1=N\C
InChIInChI=1S/C29H44N2/c1-13-29(9,10)23(5)17-15-21(3)25-19-18-24(26(30-11)27(25)31-12)20(2)14-16-22(4)28(6,7)8/h14-19H,13H2,1-12H3/b20-14+,21-15+,22-16+,23-17+,30-26+,31-27-
InChIKeyNIXXHNPLDJCDRW-WSDOECIXSA-N
XLogP8.26
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 58.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (CID 89001138) is 1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-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 1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-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)C(=N\C)/C1=N\C.
What is the InChIKey of 1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is NIXXHNPLDJCDRW-WSDOECIXSA-N. The full InChI is InChI=1S/C29H44N2/c1-13-29(9,10)23(5)17-15-21(3)25-19-18-24(26(30-11)27(25)31-12)20(2)14-16-22(4)28(6,7)8/h14-19H,13H2,1-12H3/b20-14+,21-15+,22-16+,23-17+,30-26+,31-27-.
What are the key properties of 1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 420.69 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-dimethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 89001138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).