1-butyl-2-hexadecyl-3-pentyl-2H-imidazole

C28H56N2 — CID 69389669

IUPAC1-butyl-2-hexadecyl-3-pentyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCC1N(CCCC)C=CN1CCCCC
InChIInChI=1S/C28H56N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-23-28-29(24-9-6-3)26-27-30(28)25-22-8-5-2/h26-28H,4-25H2,1-3H3
InChIKeyDMJKQCUNNUFTPG-UHFFFAOYSA-N
MW420.77 g/mol
LogP9.26
Rot. Bonds22

About 1-butyl-2-hexadecyl-3-pentyl-2H-imidazole

1-butyl-2-hexadecyl-3-pentyl-2H-imidazole (PubChem CID 69389669) has the molecular formula C28H56N2 and a molecular weight of 420.77 g/mol. Its IUPAC name is 1-butyl-2-hexadecyl-3-pentyl-2H-imidazole.

Molecular Properties

Compound Name1-butyl-2-hexadecyl-3-pentyl-2H-imidazole
PubChem CID69389669
Molecular FormulaC28H56N2
Molecular Weight420.77 g/mol
Exact Mass420.44
IUPAC Name1-butyl-2-hexadecyl-3-pentyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCC1N(CCCC)C=CN1CCCCC
InChIInChI=1S/C28H56N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-23-28-29(24-9-6-3)26-27-30(28)25-22-8-5-2/h26-28H,4-25H2,1-3H3
InChIKeyDMJKQCUNNUFTPG-UHFFFAOYSA-N
XLogP9.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.77
LogP ≤ 59.26
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-butyl-3-pentyl-2-undecyl-2H-imidazole
CID 69387888
1-butyl-3-hexyl-2-tridecyl-2H-imidazole
CID 69390321
1-butyl-2,3-di(heptadecyl)-2H-imidazole
CID 69387120
1-butyl-3-dodecyl-2-tetradecyl-2H-imidazole
CID 69390793
1-butyl-2-octyl-3-tetradecyl-2H-imidazole
CID 69395152
1-butyl-2-pentadecyl-3-pentyl-2H-imidazole
CID 69385873
1-butyl-2-heptyl-3-hexyl-2H-imidazole
CID 69391242
1-decyl-2-octyl-3-tetradecyl-2H-imidazole
CID 69396702
1-pentadecyl-3-tetradecyl-2-tridecyl-2H-imidazole
CID 69388450
1-heptadecyl-2-hexadecyl-3-octyl-2H-imidazole
CID 69390678
2-heptyl-1-nonyl-3-pentyl-2H-imidazole
CID 69388451
1-heptadecyl-3-nonyl-2-tridecyl-2H-imidazole
CID 69394744

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-hexadecyl-3-pentyl-2H-imidazole?
The IUPAC name of 1-butyl-2-hexadecyl-3-pentyl-2H-imidazole (CID 69389669) is 1-butyl-2-hexadecyl-3-pentyl-2H-imidazole.
What is the SMILES notation for 1-butyl-2-hexadecyl-3-pentyl-2H-imidazole?
The canonical SMILES for 1-butyl-2-hexadecyl-3-pentyl-2H-imidazole is CCCCCCCCCCCCCCCCC1N(CCCC)C=CN1CCCCC.
What is the InChIKey of 1-butyl-2-hexadecyl-3-pentyl-2H-imidazole?
The InChIKey is DMJKQCUNNUFTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-23-28-29(24-9-6-3)26-27-30(28)25-22-8-5-2/h26-28H,4-25H2,1-3H3.
What are the key properties of 1-butyl-2-hexadecyl-3-pentyl-2H-imidazole?
1-butyl-2-hexadecyl-3-pentyl-2H-imidazole has a molecular weight of 420.77 g/mol, XLogP of 9.26, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-hexadecyl-3-pentyl-2H-imidazole is sourced from PubChem (CID 69389669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).