2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole

C37H74N2 — CID 69388444

IUPAC2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCN1C=CN(CCCCC)C1CCCCCCCCCCCC
InChIInChI=1S/C37H74N2/c1-4-7-10-12-14-16-18-19-20-21-22-24-26-28-31-34-39-36-35-38(33-30-9-6-3)37(39)32-29-27-25-23-17-15-13-11-8-5-2/h35-37H,4-34H2,1-3H3
InChIKeyVEIBJXDXEKYQFN-UHFFFAOYSA-N
MW547.01 g/mol
LogP12.77
Rot. Bonds31

About 2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole

2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole (PubChem CID 69388444) has the molecular formula C37H74N2 and a molecular weight of 547.01 g/mol. Its IUPAC name is 2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole.

Molecular Properties

Compound Name2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole
PubChem CID69388444
Molecular FormulaC37H74N2
Molecular Weight547.01 g/mol
Exact Mass546.59
IUPAC Name2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCN1C=CN(CCCCC)C1CCCCCCCCCCCC
InChIInChI=1S/C37H74N2/c1-4-7-10-12-14-16-18-19-20-21-22-24-26-28-31-34-39-36-35-38(33-30-9-6-3)37(39)32-29-27-25-23-17-15-13-11-8-5-2/h35-37H,4-34H2,1-3H3
InChIKeyVEIBJXDXEKYQFN-UHFFFAOYSA-N
XLogP12.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.01
LogP ≤ 512.77
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 2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole?
The IUPAC name of 2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole (CID 69388444) is 2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole.
What is the SMILES notation for 2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole?
The canonical SMILES for 2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole is CCCCCCCCCCCCCCCCCN1C=CN(CCCCC)C1CCCCCCCCCCCC.
What is the InChIKey of 2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole?
The InChIKey is VEIBJXDXEKYQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74N2/c1-4-7-10-12-14-16-18-19-20-21-22-24-26-28-31-34-39-36-35-38(33-30-9-6-3)37(39)32-29-27-25-23-17-15-13-11-8-5-2/h35-37H,4-34H2,1-3H3.
What are the key properties of 2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole?
2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole has a molecular weight of 547.01 g/mol, XLogP of 12.77, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-1-heptadecyl-3-pentyl-2H-imidazole is sourced from PubChem (CID 69388444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).