2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine

C22H39N3 — CID 13117037

IUPAC2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC1=NCCN1CCN
InChIInChI=1S/C22H39N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23/h3-4,6-7,9-10H,2,5,8,11-21,23H2,1H3/b4-3+,7-6+,10-9+
InChIKeyIGERSQUEHWDSQG-IUQGRGSQSA-N
MW345.58 g/mol
LogP5.25
Rot. Bonds15

About 2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine

2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine (PubChem CID 13117037) has the molecular formula C22H39N3 and a molecular weight of 345.58 g/mol. Its IUPAC name is 2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine
PubChem CID13117037
Molecular FormulaC22H39N3
Molecular Weight345.58 g/mol
Exact Mass345.31
IUPAC Name2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC1=NCCN1CCN
InChIInChI=1S/C22H39N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23/h3-4,6-7,9-10H,2,5,8,11-21,23H2,1H3/b4-3+,7-6+,10-9+
InChIKeyIGERSQUEHWDSQG-IUQGRGSQSA-N
XLogP5.25
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine?
The IUPAC name of 2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine (CID 13117037) is 2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine.
What is the SMILES notation for 2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine?
The canonical SMILES for 2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine is CC/C=C/C/C=C/C/C=C/CCCCCCCC1=NCCN1CCN.
What is the InChIKey of 2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine?
The InChIKey is IGERSQUEHWDSQG-IUQGRGSQSA-N. The full InChI is InChI=1S/C22H39N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23/h3-4,6-7,9-10H,2,5,8,11-21,23H2,1H3/b4-3+,7-6+,10-9+.
What are the key properties of 2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine?
2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine has a molecular weight of 345.58 g/mol, XLogP of 5.25, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-4,5-dihydroimidazol-1-yl]ethanamine is sourced from PubChem (CID 13117037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).