1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole

C53H106N2 — CID 69387726

IUPAC1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCCCCCCCC)C1CCCCCCCCCCCCC
InChIInChI=1S/C53H106N2/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-55-52-51-54(53(55)48-45-42-39-36-33-21-18-15-12-9-6-3)49-46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h51-53H,4-50H2,1-3H3
InChIKeyXXHIWWZMVVDLFD-UHFFFAOYSA-N
MW771.44 g/mol
LogP19.02
Rot. Bonds47

About 1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole

1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole (PubChem CID 69387726) has the molecular formula C53H106N2 and a molecular weight of 771.44 g/mol. Its IUPAC name is 1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole.

Molecular Properties

Compound Name1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole
PubChem CID69387726
Molecular FormulaC53H106N2
Molecular Weight771.44 g/mol
Exact Mass770.84
IUPAC Name1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCCCCCCCC)C1CCCCCCCCCCCCC
InChIInChI=1S/C53H106N2/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-55-52-51-54(53(55)48-45-42-39-36-33-21-18-15-12-9-6-3)49-46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h51-53H,4-50H2,1-3H3
InChIKeyXXHIWWZMVVDLFD-UHFFFAOYSA-N
XLogP19.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds47
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.44
LogP ≤ 519.02
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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Frequently Asked Questions

What is the IUPAC name of 1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole?
The IUPAC name of 1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole (CID 69387726) is 1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole.
What is the SMILES notation for 1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole?
The canonical SMILES for 1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole is CCCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCCCCCCCC)C1CCCCCCCCCCCCC.
What is the InChIKey of 1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole?
The InChIKey is XXHIWWZMVVDLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H106N2/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-55-52-51-54(53(55)48-45-42-39-36-33-21-18-15-12-9-6-3)49-46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h51-53H,4-50H2,1-3H3.
What are the key properties of 1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole?
1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole has a molecular weight of 771.44 g/mol, XLogP of 19.02, 47 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole is sourced from PubChem (CID 69387726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).