azane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole

C21H43N3 — CID 68624060

IUPACazane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole
SMILESCCCCCCCC/C=C\CCCCCCCCN1C=NCC1.N
InChIInChI=1S/C21H40N2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21-23;/h9-10,21H,2-8,11-20H2,1H3;1H3/b10-9-;
InChIKeyUBUUWNFMYYKWJK-KVVVOXFISA-N
MW337.60 g/mol
LogP6.53
Rot. Bonds16

About azane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole

azane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole (PubChem CID 68624060) has the molecular formula C21H43N3 and a molecular weight of 337.60 g/mol. Its IUPAC name is azane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole.

Molecular Properties

Compound Nameazane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole
PubChem CID68624060
Molecular FormulaC21H43N3
Molecular Weight337.60 g/mol
Exact Mass337.35
IUPAC Nameazane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole
SMILESCCCCCCCC/C=C\CCCCCCCCN1C=NCC1.N
InChIInChI=1S/C21H40N2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21-23;/h9-10,21H,2-8,11-20H2,1H3;1H3/b10-9-;
InChIKeyUBUUWNFMYYKWJK-KVVVOXFISA-N
XLogP6.53
TPSA50.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.60
LogP ≤ 56.53
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 azane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole?
The IUPAC name of azane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole (CID 68624060) is azane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole.
What is the SMILES notation for azane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole?
The canonical SMILES for azane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole is CCCCCCCC/C=C\CCCCCCCCN1C=NCC1.N.
What is the InChIKey of azane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole?
The InChIKey is UBUUWNFMYYKWJK-KVVVOXFISA-N. The full InChI is InChI=1S/C21H40N2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21-23;/h9-10,21H,2-8,11-20H2,1H3;1H3/b10-9-;.
What are the key properties of azane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole?
azane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole has a molecular weight of 337.60 g/mol, XLogP of 6.53, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole is sourced from PubChem (CID 68624060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).