2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole

C25H46N2 — CID 5354707

IUPAC2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole
SMILESCCCCC/C=C/C/C=C/CCCCCCCC1=NC(C)(C)CN1C(C)C
InChIInChI=1S/C25H46N2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26-25(4,5)22-27(24)23(2)3/h10-11,13-14,23H,6-9,12,15-22H2,1-5H3/b11-10+,14-13+
InChIKeyFJQBQHDALVQQQD-IWCZYTNJSA-N
MW374.66 g/mol
LogP7.70
Rot. Bonds15

About 2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole

2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole (PubChem CID 5354707) has the molecular formula C25H46N2 and a molecular weight of 374.66 g/mol. Its IUPAC name is 2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole.

Molecular Properties

Compound Name2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole
PubChem CID5354707
Molecular FormulaC25H46N2
Molecular Weight374.66 g/mol
Exact Mass374.37
IUPAC Name2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole
SMILESCCCCC/C=C/C/C=C/CCCCCCCC1=NC(C)(C)CN1C(C)C
InChIInChI=1S/C25H46N2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26-25(4,5)22-27(24)23(2)3/h10-11,13-14,23H,6-9,12,15-22H2,1-5H3/b11-10+,14-13+
InChIKeyFJQBQHDALVQQQD-IWCZYTNJSA-N
XLogP7.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole?
The IUPAC name of 2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole (CID 5354707) is 2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole.
What is the SMILES notation for 2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole?
The canonical SMILES for 2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole is CCCCC/C=C/C/C=C/CCCCCCCC1=NC(C)(C)CN1C(C)C.
What is the InChIKey of 2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole?
The InChIKey is FJQBQHDALVQQQD-IWCZYTNJSA-N. The full InChI is InChI=1S/C25H46N2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26-25(4,5)22-27(24)23(2)3/h10-11,13-14,23H,6-9,12,15-22H2,1-5H3/b11-10+,14-13+.
What are the key properties of 2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole?
2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole has a molecular weight of 374.66 g/mol, XLogP of 7.70, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole is sourced from PubChem (CID 5354707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).