2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid

C24H47N3O3 — CID 6437220

IUPAC2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCCN1CCN.O=C(O)CO
InChIInChI=1S/C22H43N3.C2H4O3/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;3-1-2(4)5/h9-10H,2-8,11-21,23H2,1H3;3H,1H2,(H,4,5)/b10-9+;
InChIKeyHWYYGXDZVLQRPT-RRABGKBLSA-N
MW425.66 g/mol
LogP4.76
Rot. Bonds18

About 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid

2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid (PubChem CID 6437220) has the molecular formula C24H47N3O3 and a molecular weight of 425.66 g/mol. Its IUPAC name is 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid
PubChem CID6437220
Molecular FormulaC24H47N3O3
Molecular Weight425.66 g/mol
Exact Mass425.36
IUPAC Name2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCCN1CCN.O=C(O)CO
InChIInChI=1S/C22H43N3.C2H4O3/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;3-1-2(4)5/h9-10H,2-8,11-21,23H2,1H3;3H,1H2,(H,4,5)/b10-9+;
InChIKeyHWYYGXDZVLQRPT-RRABGKBLSA-N
XLogP4.76
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid?
The IUPAC name of 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid (CID 6437220) is 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid?
The canonical SMILES for 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid is CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCN.O=C(O)CO.
What is the InChIKey of 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid?
The InChIKey is HWYYGXDZVLQRPT-RRABGKBLSA-N. The full InChI is InChI=1S/C22H43N3.C2H4O3/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;3-1-2(4)5/h9-10H,2-8,11-21,23H2,1H3;3H,1H2,(H,4,5)/b10-9+;.
What are the key properties of 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid?
2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid has a molecular weight of 425.66 g/mol, XLogP of 4.76, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine;2-hydroxyacetic acid is sourced from PubChem (CID 6437220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).