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

C28H42N2 — CID 88553588

IUPAC1-N,2-N-dimethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1/C(/C(C)=C/C=C(\C)C(C)(C)C)=CC=C(/C(C)=C/C=C(\C)C(C)(C)C)/C1=N/C
InChIInChI=1S/C28H42N2/c1-19(13-15-21(3)27(5,6)7)23-17-18-24(26(30-12)25(23)29-11)20(2)14-16-22(4)28(8,9)10/h13-18H,1-12H3/b19-13+,20-14+,21-15+,22-16+,29-25-,30-26-
InChIKeyQYNRVKRHGAODAS-IFVUMFMDSA-N
MW406.66 g/mol
LogP7.87
Rot. Bonds4

About 1-N,2-N-dimethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-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-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 88553588) has the molecular formula C28H42N2 and a molecular weight of 406.66 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-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-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID88553588
Molecular FormulaC28H42N2
Molecular Weight406.66 g/mol
Exact Mass406.33
IUPAC Name1-N,2-N-dimethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1/C(/C(C)=C/C=C(\C)C(C)(C)C)=CC=C(/C(C)=C/C=C(\C)C(C)(C)C)/C1=N/C
InChIInChI=1S/C28H42N2/c1-19(13-15-21(3)27(5,6)7)23-17-18-24(26(30-12)25(23)29-11)20(2)14-16-22(4)28(8,9)10/h13-18H,1-12H3/b19-13+,20-14+,21-15+,22-16+,29-25-,30-26-
InChIKeyQYNRVKRHGAODAS-IFVUMFMDSA-N
XLogP7.87
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}

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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-trimethylhepta-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-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (CID 88553588) is 1-N,2-N-dimethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-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-trimethylhepta-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-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine is C/N=C1/C(/C(C)=C/C=C(\C)C(C)(C)C)=CC=C(/C(C)=C/C=C(\C)C(C)(C)C)/C1=N/C.
What is the InChIKey of 1-N,2-N-dimethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is QYNRVKRHGAODAS-IFVUMFMDSA-N. The full InChI is InChI=1S/C28H42N2/c1-19(13-15-21(3)27(5,6)7)23-17-18-24(26(30-12)25(23)29-11)20(2)14-16-22(4)28(8,9)10/h13-18H,1-12H3/b19-13+,20-14+,21-15+,22-16+,29-25-,30-26-.
What are the key properties of 1-N,2-N-dimethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-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-trimethylhepta-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, 4 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-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 88553588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).