1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide

C19H14Br2N2 — CID 175964666

IUPAC1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide
SMILESBrc1cccc(-n2c[n+](-c3ccccc3)c3ccccc32)c1.[Br-]
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;/p-1
InChIKeyKNKXAJRYPPFVFP-UHFFFAOYSA-M
MW430.14 g/mol
LogP1.67
Rot. Bonds2

About 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide

1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide (PubChem CID 175964666) has the molecular formula C19H14Br2N2 and a molecular weight of 430.14 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide
PubChem CID175964666
Molecular FormulaC19H14Br2N2
Molecular Weight430.14 g/mol
Exact Mass427.95
IUPAC Name1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide
SMILESBrc1cccc(-n2c[n+](-c3ccccc3)c3ccccc32)c1.[Br-]
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;/p-1
InChIKeyKNKXAJRYPPFVFP-UHFFFAOYSA-M
XLogP1.67
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.14
LogP ≤ 51.67
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 bromide?
The IUPAC name of 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide (CID 175964666) is 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide.
What is the SMILES notation for 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide?
The canonical SMILES for 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide is Brc1cccc(-n2c[n+](-c3ccccc3)c3ccccc32)c1.[Br-].
What is the InChIKey of 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide?
The InChIKey is KNKXAJRYPPFVFP-UHFFFAOYSA-M. 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;/p-1.
What are the key properties of 1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide?
1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide has a molecular weight of 430.14 g/mol, XLogP of 1.67, 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 bromide is sourced from PubChem (CID 175964666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).