1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid

C26H48N2O2 — CID 69115000

IUPAC1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCCCC=CC(CCC)N1C=NCC1
InChIInChI=1S/C23H44N2.C3H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(18-4-2)25-21-20-24-22-25;1-2-3(4)5/h17,19,22-23H,3-16,18,20-21H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyOPEKTJDOBPJVPO-UHFFFAOYSA-N
MW420.68 g/mol
LogP7.40
Rot. Bonds18

About 1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid

1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid (PubChem CID 69115000) has the molecular formula C26H48N2O2 and a molecular weight of 420.68 g/mol. Its IUPAC name is 1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid.

Molecular Properties

Compound Name1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid
PubChem CID69115000
Molecular FormulaC26H48N2O2
Molecular Weight420.68 g/mol
Exact Mass420.37
IUPAC Name1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCCCC=CC(CCC)N1C=NCC1
InChIInChI=1S/C23H44N2.C3H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(18-4-2)25-21-20-24-22-25;1-2-3(4)5/h17,19,22-23H,3-16,18,20-21H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyOPEKTJDOBPJVPO-UHFFFAOYSA-N
XLogP7.40
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 57.40
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-tricos-8-en-7-yl-4,5-dihydroimidazole
CID 69115156
azane;1-nonadec-4-en-2-yl-4,5-dihydroimidazole
CID 174771585
1-(4,5-dihydroimidazol-1-yl)nonadecan-1-ol
CID 57204526
octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole
CID 70617412
3-(4,5-dihydroimidazol-1-ylamino)nonadec-4-en-1-ol
CID 70536122
1-[(Z)-icos-9-enyl]-4,5-dihydroimidazole
CID 141148808
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
2-(4,5-dihydroimidazol-1-yl)nonan-1-ol
CID 174900137
3-(4,5-dihydroimidazol-1-yl)nonadecan-2-ol
CID 70378398
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one
CID 173181863

Frequently Asked Questions

What is the IUPAC name of 1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid?
The IUPAC name of 1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid (CID 69115000) is 1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid.
What is the SMILES notation for 1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid?
The canonical SMILES for 1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid is C=CC(=O)O.CCCCCCCCCCCCCCC=CC(CCC)N1C=NCC1.
What is the InChIKey of 1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid?
The InChIKey is OPEKTJDOBPJVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2.C3H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(18-4-2)25-21-20-24-22-25;1-2-3(4)5/h17,19,22-23H,3-16,18,20-21H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of 1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid?
1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid has a molecular weight of 420.68 g/mol, XLogP of 7.40, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid is sourced from PubChem (CID 69115000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).