N-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine

C9H13N — CID 139449445

IUPACN-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine
SMILESC=C/C=C(/C=C\N=C)CC
InChIInChI=1S/C9H13N/c1-4-6-9(5-2)7-8-10-3/h4,6-8H,1,3,5H2,2H3/b8-7-,9-6+
InChIKeyBYALBMZPCSBMNY-SOKJVCRVSA-N
MW135.21 g/mol
LogP2.72
Rot. Bonds4

About N-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine

N-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine (PubChem CID 139449445) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is N-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine
PubChem CID139449445
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC NameN-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine
SMILESC=C/C=C(/C=C\N=C)CC
InChIInChI=1S/C9H13N/c1-4-6-9(5-2)7-8-10-3/h4,6-8H,1,3,5H2,2H3/b8-7-,9-6+
InChIKeyBYALBMZPCSBMNY-SOKJVCRVSA-N
XLogP2.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.72
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)-3-ethylhexa-1,3,5-trienyl]methanimine?
The IUPAC name of N-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine (CID 139449445) is N-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine.
What is the SMILES notation for N-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine?
The canonical SMILES for N-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine is C=C/C=C(/C=C\N=C)CC.
What is the InChIKey of N-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine?
The InChIKey is BYALBMZPCSBMNY-SOKJVCRVSA-N. The full InChI is InChI=1S/C9H13N/c1-4-6-9(5-2)7-8-10-3/h4,6-8H,1,3,5H2,2H3/b8-7-,9-6+.
What are the key properties of N-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine?
N-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine has a molecular weight of 135.21 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine is sourced from PubChem (CID 139449445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).