1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole

C25H40N2 — CID 69394508

IUPAC1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole
SMILESCCCCCCCn1cc(CCCc2ccccc2)nc1CCCCCC
InChIInChI=1S/C25H40N2/c1-3-5-7-9-14-21-27-22-24(26-25(27)20-13-8-6-4-2)19-15-18-23-16-11-10-12-17-23/h10-12,16-17,22H,3-9,13-15,18-21H2,1-2H3
InChIKeyBICUEODDAKLTIG-UHFFFAOYSA-N
MW368.61 g/mol
LogP7.15
Rot. Bonds15

About 1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole

1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole (PubChem CID 69394508) has the molecular formula C25H40N2 and a molecular weight of 368.61 g/mol. Its IUPAC name is 1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole.

Molecular Properties

Compound Name1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole
PubChem CID69394508
Molecular FormulaC25H40N2
Molecular Weight368.61 g/mol
Exact Mass368.32
IUPAC Name1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole
SMILESCCCCCCCn1cc(CCCc2ccccc2)nc1CCCCCC
InChIInChI=1S/C25H40N2/c1-3-5-7-9-14-21-27-22-24(26-25(27)20-13-8-6-4-2)19-15-18-23-16-11-10-12-17-23/h10-12,16-17,22H,3-9,13-15,18-21H2,1-2H3
InChIKeyBICUEODDAKLTIG-UHFFFAOYSA-N
XLogP7.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 57.15
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-pentyl-4-(3-phenylpropyl)-2-tridecylimidazole
CID 69394705
1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
CID 69394149
1-octyl-4-(3-phenylpropyl)-2-undecylimidazole
CID 69393954
1-decyl-2-hexyl-4-(3-phenylpropyl)imidazole
CID 69395730
2-hexyl-1-pentadecyl-4-(3-phenylpropyl)imidazole
CID 69388588
1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
CID 69391173
2-dodecyl-1-heptadecyl-4-(3-phenylpropyl)imidazole
CID 69389170
2-decyl-4-(3-phenylpropyl)-1-tetradecylimidazole
CID 69391447
1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole
CID 69388590
1-heptadecyl-2-hexyl-4-(3-phenylpropyl)imidazole
CID 69392845
2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole
CID 69389847
1-butyl-4-(3-phenylpropyl)-2-tetradecylimidazole
CID 69393201

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole?
The IUPAC name of 1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole (CID 69394508) is 1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole.
What is the SMILES notation for 1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole?
The canonical SMILES for 1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole is CCCCCCCn1cc(CCCc2ccccc2)nc1CCCCCC.
What is the InChIKey of 1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole?
The InChIKey is BICUEODDAKLTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2/c1-3-5-7-9-14-21-27-22-24(26-25(27)20-13-8-6-4-2)19-15-18-23-16-11-10-12-17-23/h10-12,16-17,22H,3-9,13-15,18-21H2,1-2H3.
What are the key properties of 1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole?
1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole has a molecular weight of 368.61 g/mol, XLogP of 7.15, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole is sourced from PubChem (CID 69394508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).