2-octyl-1-pentyl-3-tridecyl-2H-imidazole

C29H58N2 — CID 69392381

IUPAC2-octyl-1-pentyl-3-tridecyl-2H-imidazole
SMILESCCCCCCCCCCCCCN1C=CN(CCCCC)C1CCCCCCCC
InChIInChI=1S/C29H58N2/c1-4-7-10-12-14-15-16-17-18-20-23-26-31-28-27-30(25-22-9-6-3)29(31)24-21-19-13-11-8-5-2/h27-29H,4-26H2,1-3H3
InChIKeyQOCSRKXMBYGKLL-UHFFFAOYSA-N
MW434.80 g/mol
LogP9.65
Rot. Bonds23

About 2-octyl-1-pentyl-3-tridecyl-2H-imidazole

2-octyl-1-pentyl-3-tridecyl-2H-imidazole (PubChem CID 69392381) has the molecular formula C29H58N2 and a molecular weight of 434.80 g/mol. Its IUPAC name is 2-octyl-1-pentyl-3-tridecyl-2H-imidazole.

Molecular Properties

Compound Name2-octyl-1-pentyl-3-tridecyl-2H-imidazole
PubChem CID69392381
Molecular FormulaC29H58N2
Molecular Weight434.80 g/mol
Exact Mass434.46
IUPAC Name2-octyl-1-pentyl-3-tridecyl-2H-imidazole
SMILESCCCCCCCCCCCCCN1C=CN(CCCCC)C1CCCCCCCC
InChIInChI=1S/C29H58N2/c1-4-7-10-12-14-15-16-17-18-20-23-26-31-28-27-30(25-22-9-6-3)29(31)24-21-19-13-11-8-5-2/h27-29H,4-26H2,1-3H3
InChIKeyQOCSRKXMBYGKLL-UHFFFAOYSA-N
XLogP9.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.80
LogP ≤ 59.65
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-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
1-dodecyl-2-hexyl-3-nonadecyl-2H-imidazole
CID 69390490

Frequently Asked Questions

What is the IUPAC name of 2-octyl-1-pentyl-3-tridecyl-2H-imidazole?
The IUPAC name of 2-octyl-1-pentyl-3-tridecyl-2H-imidazole (CID 69392381) is 2-octyl-1-pentyl-3-tridecyl-2H-imidazole.
What is the SMILES notation for 2-octyl-1-pentyl-3-tridecyl-2H-imidazole?
The canonical SMILES for 2-octyl-1-pentyl-3-tridecyl-2H-imidazole is CCCCCCCCCCCCCN1C=CN(CCCCC)C1CCCCCCCC.
What is the InChIKey of 2-octyl-1-pentyl-3-tridecyl-2H-imidazole?
The InChIKey is QOCSRKXMBYGKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58N2/c1-4-7-10-12-14-15-16-17-18-20-23-26-31-28-27-30(25-22-9-6-3)29(31)24-21-19-13-11-8-5-2/h27-29H,4-26H2,1-3H3.
What are the key properties of 2-octyl-1-pentyl-3-tridecyl-2H-imidazole?
2-octyl-1-pentyl-3-tridecyl-2H-imidazole has a molecular weight of 434.80 g/mol, XLogP of 9.65, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1-pentyl-3-tridecyl-2H-imidazole is sourced from PubChem (CID 69392381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).