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

C30H46N2 — CID 89152373

IUPAC1-N,2-N-dimethyl-3,6-bis[(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)CC)C(=N/C)/C1=N\C
InChIInChI=1S/C30H46N2/c1-13-29(7,8)23(5)17-15-21(3)25-19-20-26(28(32-12)27(25)31-11)22(4)16-18-24(6)30(9,10)14-2/h15-20H,13-14H2,1-12H3/b21-15+,22-16+,23-17+,24-18+,31-27-,32-28-
InChIKeyKIVKCGJDEFLYPL-XLDDTYCWSA-N
MW434.71 g/mol
LogP8.65
Rot. Bonds8

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

1-N,2-N-dimethyl-3,6-bis[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 89152373) has the molecular formula C30H46N2 and a molecular weight of 434.71 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-3,6-bis[(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-3,6-bis[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID89152373
Molecular FormulaC30H46N2
Molecular Weight434.71 g/mol
Exact Mass434.37
IUPAC Name1-N,2-N-dimethyl-3,6-bis[(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)CC)C(=N/C)/C1=N\C
InChIInChI=1S/C30H46N2/c1-13-29(7,8)23(5)17-15-21(3)25-19-20-26(28(32-12)27(25)31-11)22(4)16-18-24(6)30(9,10)14-2/h15-20H,13-14H2,1-12H3/b21-15+,22-16+,23-17+,24-18+,31-27-,32-28-
InChIKeyKIVKCGJDEFLYPL-XLDDTYCWSA-N
XLogP8.65
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 58.65
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-3,6-bis[(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-3,6-bis[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (CID 89152373) is 1-N,2-N-dimethyl-3,6-bis[(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-3,6-bis[(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-3,6-bis[(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)CC)C(=N/C)/C1=N\C.
What is the InChIKey of 1-N,2-N-dimethyl-3,6-bis[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is KIVKCGJDEFLYPL-XLDDTYCWSA-N. The full InChI is InChI=1S/C30H46N2/c1-13-29(7,8)23(5)17-15-21(3)25-19-20-26(28(32-12)27(25)31-11)22(4)16-18-24(6)30(9,10)14-2/h15-20H,13-14H2,1-12H3/b21-15+,22-16+,23-17+,24-18+,31-27-,32-28-.
What are the key properties of 1-N,2-N-dimethyl-3,6-bis[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
1-N,2-N-dimethyl-3,6-bis[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 434.71 g/mol, XLogP of 8.65, 8 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-3,6-bis[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 89152373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).