1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole

C45H82N2 — CID 69396806

IUPAC1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCC1N(CCCCCCCCCCCCCCCCC)C=CN1Cc1ccccc1
InChIInChI=1S/C45H82N2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35-39-45-46(41-42-47(45)43-44-37-33-32-34-38-44)40-36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h32-34,37-38,41-42,45H,3-31,35-36,39-40,43H2,1-2H3
InChIKeyFFASYZUDBSLYNT-UHFFFAOYSA-N
MW651.17 g/mol
LogP15.12
Rot. Bonds35

About 1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole

1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole (PubChem CID 69396806) has the molecular formula C45H82N2 and a molecular weight of 651.17 g/mol. Its IUPAC name is 1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole.

Molecular Properties

Compound Name1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole
PubChem CID69396806
Molecular FormulaC45H82N2
Molecular Weight651.17 g/mol
Exact Mass650.65
IUPAC Name1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCC1N(CCCCCCCCCCCCCCCCC)C=CN1Cc1ccccc1
InChIInChI=1S/C45H82N2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35-39-45-46(41-42-47(45)43-44-37-33-32-34-38-44)40-36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h32-34,37-38,41-42,45H,3-31,35-36,39-40,43H2,1-2H3
InChIKeyFFASYZUDBSLYNT-UHFFFAOYSA-N
XLogP15.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.17
LogP ≤ 515.12
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-benzyl-2-pentadecyl-3-tridecyl-2H-imidazole
CID 69392312
1-benzyl-2-hexyl-3-undecyl-2H-imidazole
CID 69393287
1-benzyl-3-nonyl-2-tetradecyl-2H-imidazole
CID 69390008
1-benzyl-3-decyl-2-pentyl-2H-imidazole
CID 69395313
1-benzyl-3-hexyl-2-undecyl-2H-imidazole
CID 69393351
1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole
CID 69388432
1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole
CID 69389183
1-benzyl-3-butyl-2-undecyl-2H-imidazole
CID 69388248
1-benzyl-3-butyl-2-hexadecyl-2H-imidazole
CID 69389431
1-benzyl-2-butyl-3-nonadecyl-2H-imidazole
CID 69397279
1-benzyl-2-ethyl-3-nonyl-2H-imidazole
CID 69394728
1-benzyl-2-ethyl-3-hexadecyl-2H-imidazole
CID 69390745

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole?
The IUPAC name of 1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole (CID 69396806) is 1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole.
What is the SMILES notation for 1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole?
The canonical SMILES for 1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole is CCCCCCCCCCCCCCCCCCC1N(CCCCCCCCCCCCCCCCC)C=CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole?
The InChIKey is FFASYZUDBSLYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82N2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35-39-45-46(41-42-47(45)43-44-37-33-32-34-38-44)40-36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h32-34,37-38,41-42,45H,3-31,35-36,39-40,43H2,1-2H3.
What are the key properties of 1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole?
1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole has a molecular weight of 651.17 g/mol, XLogP of 15.12, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole is sourced from PubChem (CID 69396806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).