(E)-2-ethyl-N-henicosylhex-2-en-1-imine

C29H57N — CID 6435659

IUPAC(E)-2-ethyl-N-henicosylhex-2-en-1-imine
SMILESCCC/C=C(/C=N/CCCCCCCCCCCCCCCCCCCCC)CC
InChIInChI=1S/C29H57N/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30-28-29(6-3)26-8-5-2/h26,28H,4-25,27H2,1-3H3/b29-26+,30-28+
InChIKeyYLMMFDJRFDAPIX-VAGFOZCCSA-N
MW419.78 g/mol
LogP10.63
Rot. Bonds24

About (E)-2-ethyl-N-henicosylhex-2-en-1-imine

(E)-2-ethyl-N-henicosylhex-2-en-1-imine (PubChem CID 6435659) has the molecular formula C29H57N and a molecular weight of 419.78 g/mol. Its IUPAC name is (E)-2-ethyl-N-henicosylhex-2-en-1-imine.

Molecular Properties

Compound Name(E)-2-ethyl-N-henicosylhex-2-en-1-imine
PubChem CID6435659
Molecular FormulaC29H57N
Molecular Weight419.78 g/mol
Exact Mass419.45
IUPAC Name(E)-2-ethyl-N-henicosylhex-2-en-1-imine
SMILESCCC/C=C(/C=N/CCCCCCCCCCCCCCCCCCCCC)CC
InChIInChI=1S/C29H57N/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30-28-29(6-3)26-8-5-2/h26,28H,4-25,27H2,1-3H3/b29-26+,30-28+
InChIKeyYLMMFDJRFDAPIX-VAGFOZCCSA-N
XLogP10.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.78
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-N-henicosylhex-2-en-1-imine?
The IUPAC name of (E)-2-ethyl-N-henicosylhex-2-en-1-imine (CID 6435659) is (E)-2-ethyl-N-henicosylhex-2-en-1-imine.
What is the SMILES notation for (E)-2-ethyl-N-henicosylhex-2-en-1-imine?
The canonical SMILES for (E)-2-ethyl-N-henicosylhex-2-en-1-imine is CCC/C=C(/C=N/CCCCCCCCCCCCCCCCCCCCC)CC.
What is the InChIKey of (E)-2-ethyl-N-henicosylhex-2-en-1-imine?
The InChIKey is YLMMFDJRFDAPIX-VAGFOZCCSA-N. The full InChI is InChI=1S/C29H57N/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30-28-29(6-3)26-8-5-2/h26,28H,4-25,27H2,1-3H3/b29-26+,30-28+.
What are the key properties of (E)-2-ethyl-N-henicosylhex-2-en-1-imine?
(E)-2-ethyl-N-henicosylhex-2-en-1-imine has a molecular weight of 419.78 g/mol, XLogP of 10.63, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-N-henicosylhex-2-en-1-imine is sourced from PubChem (CID 6435659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).