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

C22H41N3 — CID 13117036

IUPAC2-[2-[(8E,11E)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine
SMILESCCCCC/C=C/C/C=C/CCCCCCCC1=NCCN1CCN
InChIInChI=1S/C22H41N3/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/h6-7,9-10H,2-5,8,11-21,23H2,1H3/b7-6+,10-9+
InChIKeyXKCWXPZAFDQUDK-AVQMFFATSA-N
MW347.59 g/mol
LogP5.47
Rot. Bonds16

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

2-[2-[(8E,11E)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine (PubChem CID 13117036) has the molecular formula C22H41N3 and a molecular weight of 347.59 g/mol. Its IUPAC name is 2-[2-[(8E,11E)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(8E,11E)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine
PubChem CID13117036
Molecular FormulaC22H41N3
Molecular Weight347.59 g/mol
Exact Mass347.33
IUPAC Name2-[2-[(8E,11E)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine
SMILESCCCCC/C=C/C/C=C/CCCCCCCC1=NCCN1CCN
InChIInChI=1S/C22H41N3/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/h6-7,9-10H,2-5,8,11-21,23H2,1H3/b7-6+,10-9+
InChIKeyXKCWXPZAFDQUDK-AVQMFFATSA-N
XLogP5.47
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 55.47
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)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine?
The IUPAC name of 2-[2-[(8E,11E)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine (CID 13117036) is 2-[2-[(8E,11E)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine.
What is the SMILES notation for 2-[2-[(8E,11E)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine?
The canonical SMILES for 2-[2-[(8E,11E)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine is CCCCC/C=C/C/C=C/CCCCCCCC1=NCCN1CCN.
What is the InChIKey of 2-[2-[(8E,11E)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine?
The InChIKey is XKCWXPZAFDQUDK-AVQMFFATSA-N. The full InChI is InChI=1S/C22H41N3/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/h6-7,9-10H,2-5,8,11-21,23H2,1H3/b7-6+,10-9+.
What are the key properties of 2-[2-[(8E,11E)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine?
2-[2-[(8E,11E)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine has a molecular weight of 347.59 g/mol, XLogP of 5.47, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(8E,11E)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-yl]ethanamine is sourced from PubChem (CID 13117036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).