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

C41H82N2 — CID 69387120

IUPAC1-butyl-2,3-di(heptadecyl)-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCC1N(CCCC)C=CN1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H82N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-42(37-9-6-3)39-40-43(41)38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h39-41H,4-38H2,1-3H3
InChIKeyBHUZLPMWTSJYKH-UHFFFAOYSA-N
MW603.12 g/mol
LogP14.33
Rot. Bonds35

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

1-butyl-2,3-di(heptadecyl)-2H-imidazole (PubChem CID 69387120) has the molecular formula C41H82N2 and a molecular weight of 603.12 g/mol. Its IUPAC name is 1-butyl-2,3-di(heptadecyl)-2H-imidazole.

Molecular Properties

Compound Name1-butyl-2,3-di(heptadecyl)-2H-imidazole
PubChem CID69387120
Molecular FormulaC41H82N2
Molecular Weight603.12 g/mol
Exact Mass602.65
IUPAC Name1-butyl-2,3-di(heptadecyl)-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCC1N(CCCC)C=CN1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H82N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-42(37-9-6-3)39-40-43(41)38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h39-41H,4-38H2,1-3H3
InChIKeyBHUZLPMWTSJYKH-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

1-butyl-2-hexadecyl-3-pentyl-2H-imidazole
CID 69389669
1-butyl-3-pentyl-2-undecyl-2H-imidazole
CID 69387888
1-butyl-3-hexyl-2-tridecyl-2H-imidazole
CID 69390321
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
1,3-didecyl-2-heptyl-2H-imidazole
CID 69393808
1-pentadecyl-3-pentyl-2-undecyl-2H-imidazole
CID 69389968

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-di(heptadecyl)-2H-imidazole?
The IUPAC name of 1-butyl-2,3-di(heptadecyl)-2H-imidazole (CID 69387120) is 1-butyl-2,3-di(heptadecyl)-2H-imidazole.
What is the SMILES notation for 1-butyl-2,3-di(heptadecyl)-2H-imidazole?
The canonical SMILES for 1-butyl-2,3-di(heptadecyl)-2H-imidazole is CCCCCCCCCCCCCCCCCC1N(CCCC)C=CN1CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-butyl-2,3-di(heptadecyl)-2H-imidazole?
The InChIKey is BHUZLPMWTSJYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-42(37-9-6-3)39-40-43(41)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 1-butyl-2,3-di(heptadecyl)-2H-imidazole?
1-butyl-2,3-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 1-butyl-2,3-di(heptadecyl)-2H-imidazole is sourced from PubChem (CID 69387120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).