3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate

C25H46N2O3 — CID 6437169

IUPAC3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCC[N+]1(CCO)CCC(=O)[O-]
InChIInChI=1S/C25H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-19-21-27(24,22-23-28)20-18-25(29)30/h9-10,28H,2-8,11-23H2,1H3/b10-9+
InChIKeyHZQUHSAZKBXDKE-MDZDMXLPSA-N
MW422.65 g/mol
LogP4.39
Rot. Bonds20

About 3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate

3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate (PubChem CID 6437169) has the molecular formula C25H46N2O3 and a molecular weight of 422.65 g/mol. Its IUPAC name is 3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate.

Molecular Properties

Compound Name3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate
PubChem CID6437169
Molecular FormulaC25H46N2O3
Molecular Weight422.65 g/mol
Exact Mass422.35
IUPAC Name3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCC[N+]1(CCO)CCC(=O)[O-]
InChIInChI=1S/C25H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-19-21-27(24,22-23-28)20-18-25(29)30/h9-10,28H,2-8,11-23H2,1H3/b10-9+
InChIKeyHZQUHSAZKBXDKE-MDZDMXLPSA-N
XLogP4.39
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.65
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate?
The IUPAC name of 3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate (CID 6437169) is 3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate.
What is the SMILES notation for 3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate?
The canonical SMILES for 3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate is CCCCCCCC/C=C/CCCCCCCC1=NCC[N+]1(CCO)CCC(=O)[O-].
What is the InChIKey of 3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate?
The InChIKey is HZQUHSAZKBXDKE-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-19-21-27(24,22-23-28)20-18-25(29)30/h9-10,28H,2-8,11-23H2,1H3/b10-9+.
What are the key properties of 3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate?
3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate has a molecular weight of 422.65 g/mol, XLogP of 4.39, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate is sourced from PubChem (CID 6437169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).