3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium

C21H18BrN2O+ — CID 4750630

IUPAC3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium
SMILESC=C(Br)C[n+]1c(COc2cccc3ccccc23)[nH]c2ccccc21
InChIInChI=1S/C21H17BrN2O/c1-15(22)13-24-19-11-5-4-10-18(19)23-21(24)14-25-20-12-6-8-16-7-2-3-9-17(16)20/h2-12H,1,13-14H2/p+1
InChIKeyPNNFLNQXEYUODN-UHFFFAOYSA-O
MW394.29 g/mol
LogP5.10
Rot. Bonds5

About 3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium

3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium (PubChem CID 4750630) has the molecular formula C21H18BrN2O+ and a molecular weight of 394.29 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium
PubChem CID4750630
Molecular FormulaC21H18BrN2O+
Molecular Weight394.29 g/mol
Exact Mass393.06
IUPAC Name3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium
SMILESC=C(Br)C[n+]1c(COc2cccc3ccccc23)[nH]c2ccccc21
InChIInChI=1S/C21H17BrN2O/c1-15(22)13-24-19-11-5-4-10-18(19)23-21(24)14-25-20-12-6-8-16-7-2-3-9-17(16)20/h2-12H,1,13-14H2/p+1
InChIKeyPNNFLNQXEYUODN-UHFFFAOYSA-O
XLogP5.10
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.29
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium 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 3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium?
The IUPAC name of 3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium (CID 4750630) is 3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium?
The canonical SMILES for 3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium is C=C(Br)C[n+]1c(COc2cccc3ccccc23)[nH]c2ccccc21.
What is the InChIKey of 3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium?
The InChIKey is PNNFLNQXEYUODN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17BrN2O/c1-15(22)13-24-19-11-5-4-10-18(19)23-21(24)14-25-20-12-6-8-16-7-2-3-9-17(16)20/h2-12H,1,13-14H2/p+1.
What are the key properties of 3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium?
3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium has a molecular weight of 394.29 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium is sourced from PubChem (CID 4750630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).