1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole

C49H92N2 — CID 174046095

IUPAC1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole
SMILESCCCCCCCCC(/C=C(/CCCC/C=C(\CCCCn1ccnc1)CC(CC)CCCCCCCC)C(CC)CCCCCCCC)CC
InChIInChI=1S/C49H92N2/c1-7-13-16-19-22-26-33-45(10-4)42-47(36-31-32-40-51-41-39-50-44-51)35-28-25-30-38-49(48(12-6)37-29-24-21-18-15-9-3)43-46(11-5)34-27-23-20-17-14-8-2/h35,39,41,43-46,48H,7-34,36-38,40,42H2,1-6H3/b47-35+,49-43-
InChIKeySDFLZEKOFNKNGO-OEUHMHJQSA-N
MW709.29 g/mol
LogP17.19
Rot. Bonds38

About 1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole

1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole (PubChem CID 174046095) has the molecular formula C49H92N2 and a molecular weight of 709.29 g/mol. Its IUPAC name is 1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole.

Molecular Properties

Compound Name1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole
PubChem CID174046095
Molecular FormulaC49H92N2
Molecular Weight709.29 g/mol
Exact Mass708.73
IUPAC Name1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole
SMILESCCCCCCCCC(/C=C(/CCCC/C=C(\CCCCn1ccnc1)CC(CC)CCCCCCCC)C(CC)CCCCCCCC)CC
InChIInChI=1S/C49H92N2/c1-7-13-16-19-22-26-33-45(10-4)42-47(36-31-32-40-51-41-39-50-44-51)35-28-25-30-38-49(48(12-6)37-29-24-21-18-15-9-3)43-46(11-5)34-27-23-20-17-14-8-2/h35,39,41,43-46,48H,7-34,36-38,40,42H2,1-6H3/b47-35+,49-43-
InChIKeySDFLZEKOFNKNGO-OEUHMHJQSA-N
XLogP17.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.29
LogP ≤ 517.19
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 1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole?
The IUPAC name of 1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole (CID 174046095) is 1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole.
What is the SMILES notation for 1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole?
The canonical SMILES for 1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole is CCCCCCCCC(/C=C(/CCCC/C=C(\CCCCn1ccnc1)CC(CC)CCCCCCCC)C(CC)CCCCCCCC)CC.
What is the InChIKey of 1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole?
The InChIKey is SDFLZEKOFNKNGO-OEUHMHJQSA-N. The full InChI is InChI=1S/C49H92N2/c1-7-13-16-19-22-26-33-45(10-4)42-47(36-31-32-40-51-41-39-50-44-51)35-28-25-30-38-49(48(12-6)37-29-24-21-18-15-9-3)43-46(11-5)34-27-23-20-17-14-8-2/h35,39,41,43-46,48H,7-34,36-38,40,42H2,1-6H3/b47-35+,49-43-.
What are the key properties of 1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole?
1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole has a molecular weight of 709.29 g/mol, XLogP of 17.19, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole is sourced from PubChem (CID 174046095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).