1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide

C35H48Br4N6 — CID 163996146

IUPAC1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide
SMILESBrCCBr.C.CC(C)n1c[n+](CC[n+]2cn(C(C)C)c3ccccc32)c2ccccc21.CC(C)n1cnc2ccccc21.[Br-].[Br-]
InChIInChI=1S/C22H28N4.C10H12N2.C2H4Br2.CH4.2BrH/c1-17(2)25-15-23(19-9-5-7-11-21(19)25)13-14-24-16-26(18(3)4)22-12-8-6-10-20(22)24;1-8(2)12-7-11-9-5-3-4-6-10(9)12;3-1-2-4;;;/h5-12,15-18H,13-14H2,1-4H3;3-8H,1-2H3;1-2H2;1H4;2*1H/q+2;;;;;/p-2
InChIKeyIJKUDLFZNLIWQM-UHFFFAOYSA-L
MW872.43 g/mol
LogP3.07
Rot. Bonds7

About 1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide

1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide (PubChem CID 163996146) has the molecular formula C35H48Br4N6 and a molecular weight of 872.43 g/mol. Its IUPAC name is 1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide.

Molecular Properties

Compound Name1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide
PubChem CID163996146
Molecular FormulaC35H48Br4N6
Molecular Weight872.43 g/mol
Exact Mass868.07
IUPAC Name1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide
SMILESBrCCBr.C.CC(C)n1c[n+](CC[n+]2cn(C(C)C)c3ccccc32)c2ccccc21.CC(C)n1cnc2ccccc21.[Br-].[Br-]
InChIInChI=1S/C22H28N4.C10H12N2.C2H4Br2.CH4.2BrH/c1-17(2)25-15-23(19-9-5-7-11-21(19)25)13-14-24-16-26(18(3)4)22-12-8-6-10-20(22)24;1-8(2)12-7-11-9-5-3-4-6-10(9)12;3-1-2-4;;;/h5-12,15-18H,13-14H2,1-4H3;3-8H,1-2H3;1-2H2;1H4;2*1H/q+2;;;;;/p-2
InChIKeyIJKUDLFZNLIWQM-UHFFFAOYSA-L
XLogP3.07
TPSA35.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500872.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide with MolForge

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Related Compounds

1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide
CID 164972447
acetic acid;carbanide;methane;bis(palladium);1-propan-2-yl-3-[2-(3-propan-2-yl-2H-benzimidazol-2-id-1-yl)ethyl]-2H-benzimidazol-2-ide;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide
CID 163654226
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium
CID 11693606
1-butan-2-ylbenzimidazole;hydrochloride
CID 56832397
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium diiodide
CID 11693605
carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium
CID 165013849
3-(benzimidazol-1-yl)-N,2-dimethylbutan-1-amine
CID 79409526
1-(benzimidazol-1-yl)propane-1,2-diol
CID 22018573
4-(benzimidazol-1-yl)pentan-2-ol
CID 64720389
2-(benzimidazol-1-yl)pentan-3-amine
CID 16785487
1-(dichloromethyl)benzimidazole
CID 69189311
3-(benzimidazol-1-yl)butanoic acid
CID 6486725

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide?
The IUPAC name of 1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide (CID 163996146) is 1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide.
What is the SMILES notation for 1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide?
The canonical SMILES for 1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide is BrCCBr.C.CC(C)n1c[n+](CC[n+]2cn(C(C)C)c3ccccc32)c2ccccc21.CC(C)n1cnc2ccccc21.[Br-].[Br-].
What is the InChIKey of 1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide?
The InChIKey is IJKUDLFZNLIWQM-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H28N4.C10H12N2.C2H4Br2.CH4.2BrH/c1-17(2)25-15-23(19-9-5-7-11-21(19)25)13-14-24-16-26(18(3)4)22-12-8-6-10-20(22)24;1-8(2)12-7-11-9-5-3-4-6-10(9)12;3-1-2-4;;;/h5-12,15-18H,13-14H2,1-4H3;3-8H,1-2H3;1-2H2;1H4;2*1H/q+2;;;;;/p-2.
What are the key properties of 1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide?
1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide has a molecular weight of 872.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide is sourced from PubChem (CID 163996146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).