N-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine

C18H27N — CID 137467591

IUPACN-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C(/CC)C(C1=CC=CCC1)C(C)(C)C
InChIInChI=1S/C18H27N/c1-6-15(13-10-14-19-5)17(18(2,3)4)16-11-8-7-9-12-16/h7-8,10-11,13-14,17H,5-6,9,12H2,1-4H3/b14-10-,15-13+
InChIKeyXRYAIKLOJHLQFO-IPIYPREKSA-N
MW257.42 g/mol
LogP5.48
Rot. Bonds5

About N-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine

N-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine (PubChem CID 137467591) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is N-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine
PubChem CID137467591
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC NameN-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C(/CC)C(C1=CC=CCC1)C(C)(C)C
InChIInChI=1S/C18H27N/c1-6-15(13-10-14-19-5)17(18(2,3)4)16-11-8-7-9-12-16/h7-8,10-11,13-14,17H,5-6,9,12H2,1-4H3/b14-10-,15-13+
InChIKeyXRYAIKLOJHLQFO-IPIYPREKSA-N
XLogP5.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 N-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine (CID 137467591) is N-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine is C=N/C=C\C=C(/CC)C(C1=CC=CCC1)C(C)(C)C.
What is the InChIKey of N-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine?
The InChIKey is XRYAIKLOJHLQFO-IPIYPREKSA-N. The full InChI is InChI=1S/C18H27N/c1-6-15(13-10-14-19-5)17(18(2,3)4)16-11-8-7-9-12-16/h7-8,10-11,13-14,17H,5-6,9,12H2,1-4H3/b14-10-,15-13+.
What are the key properties of N-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine?
N-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine has a molecular weight of 257.42 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-5-cyclohexa-1,3-dien-1-yl-4-ethyl-6,6-dimethylhepta-1,3-dienyl]methanimine is sourced from PubChem (CID 137467591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).