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

C39H78N2 — CID 69388717

IUPAC2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCC)C1CCCCCCCCCCCC
InChIInChI=1S/C39H78N2/c1-4-7-10-13-16-18-20-21-22-23-25-27-30-33-36-41-38-37-40(35-32-29-15-12-9-6-3)39(41)34-31-28-26-24-19-17-14-11-8-5-2/h37-39H,4-36H2,1-3H3
InChIKeyZCQSWPLLXKSHRI-UHFFFAOYSA-N
MW575.07 g/mol
LogP13.55
Rot. Bonds33

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

2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole (PubChem CID 69388717) has the molecular formula C39H78N2 and a molecular weight of 575.07 g/mol. Its IUPAC name is 2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole.

Molecular Properties

Compound Name2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole
PubChem CID69388717
Molecular FormulaC39H78N2
Molecular Weight575.07 g/mol
Exact Mass574.62
IUPAC Name2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCC)C1CCCCCCCCCCCC
InChIInChI=1S/C39H78N2/c1-4-7-10-13-16-18-20-21-22-23-25-27-30-33-36-41-38-37-40(35-32-29-15-12-9-6-3)39(41)34-31-28-26-24-19-17-14-11-8-5-2/h37-39H,4-36H2,1-3H3
InChIKeyZCQSWPLLXKSHRI-UHFFFAOYSA-N
XLogP13.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole?
The IUPAC name of 2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole (CID 69388717) is 2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole.
What is the SMILES notation for 2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole?
The canonical SMILES for 2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole is CCCCCCCCCCCCCCCCN1C=CN(CCCCCCCC)C1CCCCCCCCCCCC.
What is the InChIKey of 2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole?
The InChIKey is ZCQSWPLLXKSHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N2/c1-4-7-10-13-16-18-20-21-22-23-25-27-30-33-36-41-38-37-40(35-32-29-15-12-9-6-3)39(41)34-31-28-26-24-19-17-14-11-8-5-2/h37-39H,4-36H2,1-3H3.
What are the key properties of 2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole?
2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole has a molecular weight of 575.07 g/mol, XLogP of 13.55, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-1-hexadecyl-3-octyl-2H-imidazole is sourced from PubChem (CID 69388717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).