2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide

C19H15BrN4 — CID 139082504

IUPAC2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide
SMILESN#Cc1ccccc1Cn1cc[n+](Cc2ccccc2C#N)c1.[Br-]
InChIInChI=1S/C19H15N4.BrH/c20-11-16-5-1-3-7-18(16)13-22-9-10-23(15-22)14-19-8-4-2-6-17(19)12-21;/h1-10,15H,13-14H2;1H/q+1;/p-1
InChIKeySOIYSJNAOZLJLA-UHFFFAOYSA-M
MW379.26 g/mol
LogP-0.38
Rot. Bonds4

About 2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide

2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide (PubChem CID 139082504) has the molecular formula C19H15BrN4 and a molecular weight of 379.26 g/mol. Its IUPAC name is 2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide.

Molecular Properties

Compound Name2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide
PubChem CID139082504
Molecular FormulaC19H15BrN4
Molecular Weight379.26 g/mol
Exact Mass378.05
IUPAC Name2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide
SMILESN#Cc1ccccc1Cn1cc[n+](Cc2ccccc2C#N)c1.[Br-]
InChIInChI=1S/C19H15N4.BrH/c20-11-16-5-1-3-7-18(16)13-22-9-10-23(15-22)14-19-8-4-2-6-17(19)12-21;/h1-10,15H,13-14H2;1H/q+1;/p-1
InChIKeySOIYSJNAOZLJLA-UHFFFAOYSA-M
XLogP-0.38
TPSA56.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile 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 2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide?
The IUPAC name of 2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide (CID 139082504) is 2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide.
What is the SMILES notation for 2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide?
The canonical SMILES for 2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide is N#Cc1ccccc1Cn1cc[n+](Cc2ccccc2C#N)c1.[Br-].
What is the InChIKey of 2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide?
The InChIKey is SOIYSJNAOZLJLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15N4.BrH/c20-11-16-5-1-3-7-18(16)13-22-9-10-23(15-22)14-19-8-4-2-6-17(19)12-21;/h1-10,15H,13-14H2;1H/q+1;/p-1.
What are the key properties of 2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide?
2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide has a molecular weight of 379.26 g/mol, XLogP of -0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide is sourced from PubChem (CID 139082504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).