2-ethyl-1,3-dioctyl-2H-imidazole bromide

C21H42BrN2- — CID 21393920

IUPAC2-ethyl-1,3-dioctyl-2H-imidazole bromide
SMILESCCCCCCCCN1C=CN(CCCCCCCC)C1CC.[Br-]
InChIInChI=1S/C21H42N2.BrH/c1-4-7-9-11-13-15-17-22-19-20-23(21(22)6-3)18-16-14-12-10-8-5-2;/h19-21H,4-18H2,1-3H3;1H/p-1
InChIKeyRNMSXMJROFRXGT-UHFFFAOYSA-M
MW402.49 g/mol
LogP3.54
Rot. Bonds15

About 2-ethyl-1,3-dioctyl-2H-imidazole bromide

2-ethyl-1,3-dioctyl-2H-imidazole bromide (PubChem CID 21393920) has the molecular formula C21H42BrN2- and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-ethyl-1,3-dioctyl-2H-imidazole bromide.

Molecular Properties

Compound Name2-ethyl-1,3-dioctyl-2H-imidazole bromide
PubChem CID21393920
Molecular FormulaC21H42BrN2-
Molecular Weight402.49 g/mol
Exact Mass401.25
IUPAC Name2-ethyl-1,3-dioctyl-2H-imidazole bromide
SMILESCCCCCCCCN1C=CN(CCCCCCCC)C1CC.[Br-]
InChIInChI=1S/C21H42N2.BrH/c1-4-7-9-11-13-15-17-22-19-20-23(21(22)6-3)18-16-14-12-10-8-5-2;/h19-21H,4-18H2,1-3H3;1H/p-1
InChIKeyRNMSXMJROFRXGT-UHFFFAOYSA-M
XLogP3.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.54
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

2-ethyl-1-hexyl-3-pentadecyl-2H-imidazole
CID 69392641
2-ethyl-1-nonadecyl-3-tridecyl-2H-imidazole
CID 69389494
2-ethyl-1-hexadecyl-3-pentadecyl-2H-imidazole
CID 69392466
2-ethyl-1-heptyl-3-octadecyl-2H-imidazole
CID 69388270
2-ethyl-1-heptadecyl-3-pentyl-2H-imidazole
CID 69392894
1-dodecyl-2-ethyl-3-pentyl-2H-imidazole
CID 69391926
2-ethyl-1-heptyl-3-pentadecyl-2H-imidazole
CID 69391593
1-butyl-2-ethyl-3-pentadecyl-2H-imidazole
CID 69389981
1-butyl-2-ethyl-3-hexyl-2H-imidazole
CID 69393295
1,2-diethyl-3-heptyl-2H-imidazole
CID 69392004
1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole
CID 69395411
1,2-dipentyl-3-tridecyl-2H-imidazole
CID 69392836

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-dioctyl-2H-imidazole bromide?
The IUPAC name of 2-ethyl-1,3-dioctyl-2H-imidazole bromide (CID 21393920) is 2-ethyl-1,3-dioctyl-2H-imidazole bromide.
What is the SMILES notation for 2-ethyl-1,3-dioctyl-2H-imidazole bromide?
The canonical SMILES for 2-ethyl-1,3-dioctyl-2H-imidazole bromide is CCCCCCCCN1C=CN(CCCCCCCC)C1CC.[Br-].
What is the InChIKey of 2-ethyl-1,3-dioctyl-2H-imidazole bromide?
The InChIKey is RNMSXMJROFRXGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H42N2.BrH/c1-4-7-9-11-13-15-17-22-19-20-23(21(22)6-3)18-16-14-12-10-8-5-2;/h19-21H,4-18H2,1-3H3;1H/p-1.
What are the key properties of 2-ethyl-1,3-dioctyl-2H-imidazole bromide?
2-ethyl-1,3-dioctyl-2H-imidazole bromide has a molecular weight of 402.49 g/mol, XLogP of 3.54, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-dioctyl-2H-imidazole bromide is sourced from PubChem (CID 21393920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).