bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide

C21H28Br2N4O4S2 — CID 161167855

IUPACbis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide
SMILESC=Cn1cc[n+](Cc2ccc(C[n+]3ccn(C=C)c3)cc2)c1.CS(=O)(=O)CS(C)(=O)=O.[Br-].[Br-]
InChIInChI=1S/C18H20N4.C3H8O4S2.2BrH/c1-3-19-9-11-21(15-19)13-17-5-7-18(8-6-17)14-22-12-10-20(4-2)16-22;1-8(4,5)3-9(2,6)7;;/h3-12,15-16H,1-2,13-14H2;3H2,1-2H3;2*1H/q+2;;;/p-2
InChIKeyZLHRZVNYFIXRAG-UHFFFAOYSA-L
MW624.42 g/mol
LogP-4.80
Rot. Bonds8

About bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide

bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide (PubChem CID 161167855) has the molecular formula C21H28Br2N4O4S2 and a molecular weight of 624.42 g/mol. Its IUPAC name is bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide.

Molecular Properties

Compound Namebis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide
PubChem CID161167855
Molecular FormulaC21H28Br2N4O4S2
Molecular Weight624.42 g/mol
Exact Mass621.99
IUPAC Namebis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide
SMILESC=Cn1cc[n+](Cc2ccc(C[n+]3ccn(C=C)c3)cc2)c1.CS(=O)(=O)CS(C)(=O)=O.[Br-].[Br-]
InChIInChI=1S/C18H20N4.C3H8O4S2.2BrH/c1-3-19-9-11-21(15-19)13-17-5-7-18(8-6-17)14-22-12-10-20(4-2)16-22;1-8(4,5)3-9(2,6)7;;/h3-12,15-16H,1-2,13-14H2;3H2,1-2H3;2*1H/q+2;;;/p-2
InChIKeyZLHRZVNYFIXRAG-UHFFFAOYSA-L
XLogP-4.80
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.42
LogP ≤ 5-4.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide?
The IUPAC name of bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide (CID 161167855) is bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide.
What is the SMILES notation for bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide?
The canonical SMILES for bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide is C=Cn1cc[n+](Cc2ccc(C[n+]3ccn(C=C)c3)cc2)c1.CS(=O)(=O)CS(C)(=O)=O.[Br-].[Br-].
What is the InChIKey of bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide?
The InChIKey is ZLHRZVNYFIXRAG-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H20N4.C3H8O4S2.2BrH/c1-3-19-9-11-21(15-19)13-17-5-7-18(8-6-17)14-22-12-10-20(4-2)16-22;1-8(4,5)3-9(2,6)7;;/h3-12,15-16H,1-2,13-14H2;3H2,1-2H3;2*1H/q+2;;;/p-2.
What are the key properties of bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide?
bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide has a molecular weight of 624.42 g/mol, XLogP of -4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide is sourced from PubChem (CID 161167855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).