2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole

C21H42N2 — CID 69409093

IUPAC2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole
SMILESCCCCCCCCN1C=CN(C(C)C)C1CCCCCCC
InChIInChI=1S/C21H42N2/c1-5-7-9-11-13-15-17-22-18-19-23(20(3)4)21(22)16-14-12-10-8-6-2/h18-21H,5-17H2,1-4H3
InChIKeyIDIDHYLYEIZXEJ-UHFFFAOYSA-N
MW322.58 g/mol
LogP6.53
Rot. Bonds14

About 2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole

2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole (PubChem CID 69409093) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole.

Molecular Properties

Compound Name2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole
PubChem CID69409093
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC Name2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole
SMILESCCCCCCCCN1C=CN(C(C)C)C1CCCCCCC
InChIInChI=1S/C21H42N2/c1-5-7-9-11-13-15-17-22-18-19-23(20(3)4)21(22)16-14-12-10-8-6-2/h18-21H,5-17H2,1-4H3
InChIKeyIDIDHYLYEIZXEJ-UHFFFAOYSA-N
XLogP6.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 56.53
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-pentyl-3-propan-2-yl-2H-imidazole
CID 69393203
1-pentyl-3-propan-2-yl-2-undecyl-2H-imidazole
CID 69392378
2-hexadecyl-1-propan-2-yl-3-tetradecyl-2H-imidazole
CID 69397619
2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole
CID 69407692
1-decyl-3-propan-2-yl-2-tridecyl-2H-imidazole
CID 69393183
2-nonyl-1-propan-2-yl-3-tridecyl-2H-imidazole
CID 69391093
1,2-didodecyl-3-propan-2-yl-2H-imidazole
CID 69397621
1-octadecyl-2-octyl-3-propan-2-yl-2H-imidazole
CID 69394365
1-propan-2-yl-3-tetradecyl-2-undecyl-2H-imidazole
CID 69406629
1-nonadecyl-3-propan-2-yl-2-tridecyl-2H-imidazole
CID 69389221
1-heptadecyl-3-propan-2-yl-2-propyl-2H-imidazole
CID 69393492
1-dodecyl-2-ethyl-3-propan-2-yl-2H-imidazole
CID 69395424

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole?
The IUPAC name of 2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole (CID 69409093) is 2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole.
What is the SMILES notation for 2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole?
The canonical SMILES for 2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole is CCCCCCCCN1C=CN(C(C)C)C1CCCCCCC.
What is the InChIKey of 2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole?
The InChIKey is IDIDHYLYEIZXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2/c1-5-7-9-11-13-15-17-22-18-19-23(20(3)4)21(22)16-14-12-10-8-6-2/h18-21H,5-17H2,1-4H3.
What are the key properties of 2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole?
2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole has a molecular weight of 322.58 g/mol, XLogP of 6.53, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole is sourced from PubChem (CID 69409093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).