1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide

C22H31Br3N4 — CID 56595585

IUPAC1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide
SMILESCCCCn1cc[n+](Cc2cccc(C[n+]3ccn(CCCC)c3)c2Br)c1.[Br-].[Br-]
InChIInChI=1S/C22H31BrN4.2BrH/c1-3-5-10-24-12-14-26(18-24)16-20-8-7-9-21(22(20)23)17-27-15-13-25(19-27)11-6-4-2;;/h7-9,12-15,18-19H,3-6,10-11,16-17H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMITGYPAHPFUVFC-UHFFFAOYSA-L
MW591.23 g/mol
LogP-1.67
Rot. Bonds10

About 1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide

1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide (PubChem CID 56595585) has the molecular formula C22H31Br3N4 and a molecular weight of 591.23 g/mol. Its IUPAC name is 1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide.

Molecular Properties

Compound Name1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide
PubChem CID56595585
Molecular FormulaC22H31Br3N4
Molecular Weight591.23 g/mol
Exact Mass588.01
IUPAC Name1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide
SMILESCCCCn1cc[n+](Cc2cccc(C[n+]3ccn(CCCC)c3)c2Br)c1.[Br-].[Br-]
InChIInChI=1S/C22H31BrN4.2BrH/c1-3-5-10-24-12-14-26(18-24)16-20-8-7-9-21(22(20)23)17-27-15-13-25(19-27)11-6-4-2;;/h7-9,12-15,18-19H,3-6,10-11,16-17H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMITGYPAHPFUVFC-UHFFFAOYSA-L
XLogP-1.67
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.23
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide with MolForge

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Related Compounds

1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate
CID 139239498
1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium
CID 102468298
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
triethoxy-[3-[3-[[2-[[3-(3-triethoxysilylpropyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]propyl]silane
CID 132558297
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide
CID 88794670
2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole
CID 10332553
5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole
CID 66560142
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
CID 139081696

Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide?
The IUPAC name of 1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide (CID 56595585) is 1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide.
What is the SMILES notation for 1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide?
The canonical SMILES for 1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide is CCCCn1cc[n+](Cc2cccc(C[n+]3ccn(CCCC)c3)c2Br)c1.[Br-].[Br-].
What is the InChIKey of 1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide?
The InChIKey is MITGYPAHPFUVFC-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H31BrN4.2BrH/c1-3-5-10-24-12-14-26(18-24)16-20-8-7-9-21(22(20)23)17-27-15-13-25(19-27)11-6-4-2;;/h7-9,12-15,18-19H,3-6,10-11,16-17H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide?
1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide has a molecular weight of 591.23 g/mol, XLogP of -1.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide is sourced from PubChem (CID 56595585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).