2-butyl-1,3-di(heptadecyl)-2H-imidazole

C41H82N2 — CID 69390303

IUPAC2-butyl-1,3-di(heptadecyl)-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCCCCCCC)C1CCCC
InChIInChI=1S/C41H82N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42-39-40-43(41(42)36-9-6-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h39-41H,4-38H2,1-3H3
InChIKeyDJZLEJRPGBBBJM-UHFFFAOYSA-N
MW603.12 g/mol
LogP14.33
Rot. Bonds35

About 2-butyl-1,3-di(heptadecyl)-2H-imidazole

2-butyl-1,3-di(heptadecyl)-2H-imidazole (PubChem CID 69390303) has the molecular formula C41H82N2 and a molecular weight of 603.12 g/mol. Its IUPAC name is 2-butyl-1,3-di(heptadecyl)-2H-imidazole.

Molecular Properties

Compound Name2-butyl-1,3-di(heptadecyl)-2H-imidazole
PubChem CID69390303
Molecular FormulaC41H82N2
Molecular Weight603.12 g/mol
Exact Mass602.65
IUPAC Name2-butyl-1,3-di(heptadecyl)-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCCCCCCC)C1CCCC
InChIInChI=1S/C41H82N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42-39-40-43(41(42)36-9-6-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h39-41H,4-38H2,1-3H3
InChIKeyDJZLEJRPGBBBJM-UHFFFAOYSA-N
XLogP14.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.12
LogP ≤ 514.33
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

2-butyl-1-hexadecyl-3-octyl-2H-imidazole
CID 69391441
1,2-dibutyl-3-heptyl-2H-imidazole
CID 69386884
2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole
CID 69388444
1,2-didecyl-3-undecyl-2H-imidazole
CID 69395120
2-decyl-1-heptadecyl-3-hexyl-2H-imidazole
CID 69393805
1-nonadecyl-3-octadecyl-2-tridecyl-2H-imidazole
CID 69387726
1-nonyl-3-octadecyl-2-pentyl-2H-imidazole
CID 69386847
2-decyl-1-octadecyl-3-undecyl-2H-imidazole
CID 69389525
1-hexyl-2-octadecyl-3-pentadecyl-2H-imidazole
CID 69395428
1-decyl-2,3-dioctyl-2H-imidazole
CID 69393071
1-decyl-3-octyl-2-undecyl-2H-imidazole
CID 69390521
1-nonadecyl-2,3-di(tridecyl)-2H-imidazole
CID 69396059

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-di(heptadecyl)-2H-imidazole?
The IUPAC name of 2-butyl-1,3-di(heptadecyl)-2H-imidazole (CID 69390303) is 2-butyl-1,3-di(heptadecyl)-2H-imidazole.
What is the SMILES notation for 2-butyl-1,3-di(heptadecyl)-2H-imidazole?
The canonical SMILES for 2-butyl-1,3-di(heptadecyl)-2H-imidazole is CCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCCCCCCC)C1CCCC.
What is the InChIKey of 2-butyl-1,3-di(heptadecyl)-2H-imidazole?
The InChIKey is DJZLEJRPGBBBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42-39-40-43(41(42)36-9-6-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h39-41H,4-38H2,1-3H3.
What are the key properties of 2-butyl-1,3-di(heptadecyl)-2H-imidazole?
2-butyl-1,3-di(heptadecyl)-2H-imidazole has a molecular weight of 603.12 g/mol, XLogP of 14.33, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-di(heptadecyl)-2H-imidazole is sourced from PubChem (CID 69390303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).