1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide

C19H15Br2N2+ — CID 137422345

IUPAC1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide
SMILESBr.Brc1cccc(-n2c[n+](-c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C19H14BrN2.BrH/c20-15-7-6-10-17(13-15)22-14-21(16-8-2-1-3-9-16)18-11-4-5-12-19(18)22;/h1-14H;1H/q+1;
InChIKeyKNKXAJRYPPFVFP-UHFFFAOYSA-N
MW431.15 g/mol
LogP5.25
Rot. Bonds2

About 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide

1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide (PubChem CID 137422345) has the molecular formula C19H15Br2N2+ and a molecular weight of 431.15 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide
PubChem CID137422345
Molecular FormulaC19H15Br2N2+
Molecular Weight431.15 g/mol
Exact Mass428.96
IUPAC Name1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide
SMILESBr.Brc1cccc(-n2c[n+](-c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C19H14BrN2.BrH/c20-15-7-6-10-17(13-15)22-14-21(16-8-2-1-3-9-16)18-11-4-5-12-19(18)22;/h1-14H;1H/q+1;
InChIKeyKNKXAJRYPPFVFP-UHFFFAOYSA-N
XLogP5.25
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.15
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide?
The IUPAC name of 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide (CID 137422345) is 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide.
What is the SMILES notation for 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide?
The canonical SMILES for 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide is Br.Brc1cccc(-n2c[n+](-c3ccccc3)c3ccccc32)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide?
The InChIKey is KNKXAJRYPPFVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN2.BrH/c20-15-7-6-10-17(13-15)22-14-21(16-8-2-1-3-9-16)18-11-4-5-12-19(18)22;/h1-14H;1H/q+1;.
What are the key properties of 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide?
1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide has a molecular weight of 431.15 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide is sourced from PubChem (CID 137422345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).