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

C53H82Br2N8O4Pd2-4 — CID 163654226

IUPACacetic 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
SMILESC.C.C.CC(=O)O.CC(=O)O.CC(C)N1[CH-]N(CCN2[CH-]N(C(C)C)c3ccccc32)c2ccccc21.CC(C)n1c[n+](CC[n+]2cn(C(C)C)c3ccccc32)c2ccccc21.[Br-].[Br-].[CH3-].[CH3-].[Pd].[Pd]
InChIInChI=1S/2C22H28N4.2C2H4O2.3CH4.2CH3.2BrH.2Pd/c2*1-17(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;2*1-2(3)4;;;;;;;;;/h2*5-12,15-18H,13-14H2,1-4H3;2*1H3,(H,3,4);3*1H4;2*1H3;2*1H;;/q-2;+2;;;;;;2*-1;;;;/p-2
InChIKeyZBTWHKUXGMRGLA-UHFFFAOYSA-L
MW1267.94 g/mol
LogP5.72
Rot. Bonds10

About 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

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 (PubChem CID 163654226) has the molecular formula C53H82Br2N8O4Pd2-4 and a molecular weight of 1267.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID163654226
Molecular FormulaC53H82Br2N8O4Pd2-4
Molecular Weight1267.94 g/mol
Exact Mass1264.29
IUPAC Nameacetic 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
SMILESC.C.C.CC(=O)O.CC(=O)O.CC(C)N1[CH-]N(CCN2[CH-]N(C(C)C)c3ccccc32)c2ccccc21.CC(C)n1c[n+](CC[n+]2cn(C(C)C)c3ccccc32)c2ccccc21.[Br-].[Br-].[CH3-].[CH3-].[Pd].[Pd]
InChIInChI=1S/2C22H28N4.2C2H4O2.3CH4.2CH3.2BrH.2Pd/c2*1-17(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;2*1-2(3)4;;;;;;;;;/h2*5-12,15-18H,13-14H2,1-4H3;2*1H3,(H,3,4);3*1H4;2*1H3;2*1H;;/q-2;+2;;;;;;2*-1;;;;/p-2
InChIKeyZBTWHKUXGMRGLA-UHFFFAOYSA-L
XLogP5.72
TPSA105.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.94
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide
CID 164972447
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
carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium
CID 165013849
1-benzhydryl-3-butylbenzimidazol-3-ium bromide
CID 166001673
1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride
CID 11234322
1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide
CID 45053812
ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide
CID 14067546
3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide
CID 11109157
3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide
CID 89440320
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone
CID 3686598
CID 164796272
CID 164796272

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.CC(=O)O.CC(=O)O.CC(C)N1[CH-]N(CCN2[CH-]N(C(C)C)c3ccccc32)c2ccccc21.CC(C)n1c[n+](CC[n+]2cn(C(C)C)c3ccccc32)c2ccccc21.[Br-].[Br-].[CH3-].[CH3-].[Pd].[Pd].
What is the InChIKey of 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?
The InChIKey is ZBTWHKUXGMRGLA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H28N4.2C2H4O2.3CH4.2CH3.2BrH.2Pd/c2*1-17(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;2*1-2(3)4;;;;;;;;;/h2*5-12,15-18H,13-14H2,1-4H3;2*1H3,(H,3,4);3*1H4;2*1H3;2*1H;;/q-2;+2;;;;;;2*-1;;;;/p-2.
What are the key properties of 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?
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 has a molecular weight of 1267.94 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163654226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).