1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole

C44H88N2 — CID 69390678

IUPAC1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCC)C1CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88N2/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-35-38-41-46-43-42-45(40-37-34-15-12-9-6-3)44(46)39-36-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h42-44H,4-41H2,1-3H3
InChIKeyWEFAEQNNTXZWMT-UHFFFAOYSA-N
MW645.20 g/mol
LogP15.50
Rot. Bonds38

About 1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole

1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole (PubChem CID 69390678) has the molecular formula C44H88N2 and a molecular weight of 645.20 g/mol. Its IUPAC name is 1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole.

Molecular Properties

Compound Name1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole
PubChem CID69390678
Molecular FormulaC44H88N2
Molecular Weight645.20 g/mol
Exact Mass644.69
IUPAC Name1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCC)C1CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88N2/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-35-38-41-46-43-42-45(40-37-34-15-12-9-6-3)44(46)39-36-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h42-44H,4-41H2,1-3H3
InChIKeyWEFAEQNNTXZWMT-UHFFFAOYSA-N
XLogP15.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.20
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-nonadecyl-2,3-di(tridecyl)-2H-imidazole
CID 69396059
2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole
CID 69392439
1-dodecyl-3-hexadecyl-2-nonadecyl-2H-imidazole
CID 69395781
2-hexyl-1-nonadecyl-3-pentyl-2H-imidazole
CID 69389120
2-heptyl-1-hexyl-3-undecyl-2H-imidazole
CID 69389908
2-decyl-1-hexyl-3-octyl-2H-imidazole
CID 69390562
1-decyl-2-nonadecyl-3-tetradecyl-2H-imidazole
CID 69393336
2-octyl-1-pentyl-3-tridecyl-2H-imidazole
CID 69392381
2-hexyl-1-tetradecyl-3-undecyl-2H-imidazole
CID 69389447
1-dodecyl-2,3-dioctadecyl-2H-imidazole
CID 69396437
1,3-dihexyl-2-octadecyl-2H-imidazole
CID 69391687
1-hexadecyl-3-pentyl-2-undecyl-2H-imidazole
CID 69391035

Frequently Asked Questions

What is the IUPAC name of 1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole?
The IUPAC name of 1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole (CID 69390678) is 1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole.
What is the SMILES notation for 1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole?
The canonical SMILES for 1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole is CCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCC)C1CCCCCCCCCCCCCCCC.
What is the InChIKey of 1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole?
The InChIKey is WEFAEQNNTXZWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-35-38-41-46-43-42-45(40-37-34-15-12-9-6-3)44(46)39-36-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h42-44H,4-41H2,1-3H3.
What are the key properties of 1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole?
1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole has a molecular weight of 645.20 g/mol, XLogP of 15.50, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole is sourced from PubChem (CID 69390678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).