1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide

C19H16Br2Cl2N4 — CID 11670986

IUPAC1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide
SMILESClc1ccc(-n2cc[n+](C[n+]3ccn(-c4ccc(Cl)cc4)c3)c2)cc1.[Br-].[Br-]
InChIInChI=1S/C19H16Cl2N4.2BrH/c20-16-1-5-18(6-2-16)24-11-9-22(14-24)13-23-10-12-25(15-23)19-7-3-17(21)4-8-19;;/h1-12,14-15H,13H2;2*1H/q+2;;/p-2
InChIKeyNYFVQMZHTJLPTB-UHFFFAOYSA-L
MW531.08 g/mol
LogP-2.34
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide

1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide (PubChem CID 11670986) has the molecular formula C19H16Br2Cl2N4 and a molecular weight of 531.08 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide
PubChem CID11670986
Molecular FormulaC19H16Br2Cl2N4
Molecular Weight531.08 g/mol
Exact Mass527.91
IUPAC Name1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide
SMILESClc1ccc(-n2cc[n+](C[n+]3ccn(-c4ccc(Cl)cc4)c3)c2)cc1.[Br-].[Br-]
InChIInChI=1S/C19H16Cl2N4.2BrH/c20-16-1-5-18(6-2-16)24-11-9-22(14-24)13-23-10-12-25(15-23)19-7-3-17(21)4-8-19;;/h1-12,14-15H,13H2;2*1H/q+2;;/p-2
InChIKeyNYFVQMZHTJLPTB-UHFFFAOYSA-L
XLogP-2.34
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.08
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide?
The IUPAC name of 1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide (CID 11670986) is 1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide is Clc1ccc(-n2cc[n+](C[n+]3ccn(-c4ccc(Cl)cc4)c3)c2)cc1.[Br-].[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide?
The InChIKey is NYFVQMZHTJLPTB-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H16Cl2N4.2BrH/c20-16-1-5-18(6-2-16)24-11-9-22(14-24)13-23-10-12-25(15-23)19-7-3-17(21)4-8-19;;/h1-12,14-15H,13H2;2*1H/q+2;;/p-2.
What are the key properties of 1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide?
1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide has a molecular weight of 531.08 g/mol, XLogP of -2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide is sourced from PubChem (CID 11670986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).