2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole

C39H78N2 — CID 69407692

IUPAC2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCC1N(CCCCCCCCCCCCCCC)C=CN1C(C)C
InChIInChI=1S/C39H78N2/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39-40(36-37-41(39)38(3)4)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2/h36-39H,5-35H2,1-4H3
InChIKeyRBEWGXGWHVLZCX-UHFFFAOYSA-N
MW575.07 g/mol
LogP13.55
Rot. Bonds32

About 2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole

2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole (PubChem CID 69407692) has the molecular formula C39H78N2 and a molecular weight of 575.07 g/mol. Its IUPAC name is 2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole.

Molecular Properties

Compound Name2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole
PubChem CID69407692
Molecular FormulaC39H78N2
Molecular Weight575.07 g/mol
Exact Mass574.62
IUPAC Name2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCC1N(CCCCCCCCCCCCCCC)C=CN1C(C)C
InChIInChI=1S/C39H78N2/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39-40(36-37-41(39)38(3)4)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2/h36-39H,5-35H2,1-4H3
InChIKeyRBEWGXGWHVLZCX-UHFFFAOYSA-N
XLogP13.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 513.55
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-heptyl-1-octyl-3-propan-2-yl-2H-imidazole
CID 69409093
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-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole?
The IUPAC name of 2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole (CID 69407692) is 2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole.
What is the SMILES notation for 2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole?
The canonical SMILES for 2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole is CCCCCCCCCCCCCCCCCCC1N(CCCCCCCCCCCCCCC)C=CN1C(C)C.
What is the InChIKey of 2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole?
The InChIKey is RBEWGXGWHVLZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N2/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39-40(36-37-41(39)38(3)4)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2/h36-39H,5-35H2,1-4H3.
What are the key properties of 2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole?
2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole has a molecular weight of 575.07 g/mol, XLogP of 13.55, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecyl-1-pentadecyl-3-propan-2-yl-2H-imidazole is sourced from PubChem (CID 69407692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).