1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide

C21H41BrN2 — CID 22365599

IUPAC1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide
SMILESC=CN1C=[N+](CCCCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C21H41N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-22(4-2)21-23;/h4,21H,2-3,5-20H2,1H3;1H/q+1;/p-1
InChIKeyDLHOZCHCJDFFEQ-UHFFFAOYSA-M
MW401.48 g/mol
LogP2.97
Rot. Bonds16

About 1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide

1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide (PubChem CID 22365599) has the molecular formula C21H41BrN2 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide.

Molecular Properties

Compound Name1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide
PubChem CID22365599
Molecular FormulaC21H41BrN2
Molecular Weight401.48 g/mol
Exact Mass400.25
IUPAC Name1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide
SMILESC=CN1C=[N+](CCCCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C21H41N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-22(4-2)21-23;/h4,21H,2-3,5-20H2,1H3;1H/q+1;/p-1
InChIKeyDLHOZCHCJDFFEQ-UHFFFAOYSA-M
XLogP2.97
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide?
The IUPAC name of 1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide (CID 22365599) is 1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide.
What is the SMILES notation for 1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide?
The canonical SMILES for 1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide is C=CN1C=[N+](CCCCCCCCCCCCCCCC)CC1.[Br-].
What is the InChIKey of 1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide?
The InChIKey is DLHOZCHCJDFFEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H41N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-22(4-2)21-23;/h4,21H,2-3,5-20H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide?
1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide has a molecular weight of 401.48 g/mol, XLogP of 2.97, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide is sourced from PubChem (CID 22365599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).