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

C27H40N2 — CID 87085215

IUPAC3-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(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)/C1=N\C
InChIInChI=1S/C27H40N2/c1-18(2)19(3)12-13-20(4)23-16-17-24(26(29-11)25(23)28-10)21(5)14-15-22(6)27(7,8)9/h12-18H,1-11H3/b19-12+,20-13+,21-14+,22-15+,28-25+,29-26-
InChIKeyRGKMIIXJRLMNFB-WKKYRKMXSA-N
MW392.63 g/mol
LogP7.48
Rot. Bonds5

About 3-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylhepta-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-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 87085215) has the molecular formula C27H40N2 and a molecular weight of 392.63 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-trimethylhepta-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-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID87085215
Molecular FormulaC27H40N2
Molecular Weight392.63 g/mol
Exact Mass392.32
IUPAC Name3-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(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)/C1=N\C
InChIInChI=1S/C27H40N2/c1-18(2)19(3)12-13-20(4)23-16-17-24(26(29-11)25(23)28-10)21(5)14-15-22(6)27(7,8)9/h12-18H,1-11H3/b19-12+,20-13+,21-14+,22-15+,28-25+,29-26-
InChIKeyRGKMIIXJRLMNFB-WKKYRKMXSA-N
XLogP7.48
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 57.48
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-trimethylhepta-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-trimethylhepta-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-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (CID 87085215) is 3-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylhepta-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-trimethylhepta-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-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)/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-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is RGKMIIXJRLMNFB-WKKYRKMXSA-N. The full InChI is InChI=1S/C27H40N2/c1-18(2)19(3)12-13-20(4)23-16-17-24(26(29-11)25(23)28-10)21(5)14-15-22(6)27(7,8)9/h12-18H,1-11H3/b19-12+,20-13+,21-14+,22-15+,28-25+,29-26-.
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-trimethylhepta-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-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 392.63 g/mol, XLogP of 7.48, 5 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-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 87085215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).