2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole

C37H70N2 — CID 54120921

IUPAC2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole
SMILESCCCCCCCCCCCCCCCC=CC1=NCC(C=CCCCCCCCCCCCCCCC)N1
InChIInChI=1S/C37H70N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-38-37(39-36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,36H,3-30,35H2,1-2H3,(H,38,39)
InChIKeyNNQFRXFKNZKQED-UHFFFAOYSA-N
MW542.98 g/mol
LogP12.43
Rot. Bonds30

About 2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole

2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole (PubChem CID 54120921) has the molecular formula C37H70N2 and a molecular weight of 542.98 g/mol. Its IUPAC name is 2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole
PubChem CID54120921
Molecular FormulaC37H70N2
Molecular Weight542.98 g/mol
Exact Mass542.55
IUPAC Name2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole
SMILESCCCCCCCCCCCCCCCC=CC1=NCC(C=CCCCCCCCCCCCCCCC)N1
InChIInChI=1S/C37H70N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-38-37(39-36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,36H,3-30,35H2,1-2H3,(H,38,39)
InChIKeyNNQFRXFKNZKQED-UHFFFAOYSA-N
XLogP12.43
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.98
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of 2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole (CID 54120921) is 2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole is CCCCCCCCCCCCCCCC=CC1=NCC(C=CCCCCCCCCCCCCCCC)N1.
What is the InChIKey of 2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole?
The InChIKey is NNQFRXFKNZKQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-38-37(39-36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,36H,3-30,35H2,1-2H3,(H,38,39).
What are the key properties of 2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole?
2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole has a molecular weight of 542.98 g/mol, XLogP of 12.43, 30 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(heptadec-1-enyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 54120921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).