1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide

C24H33Br3N6 — CID 10919339

IUPAC1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide
SMILESCc1c(Cn2cc[n+](C)c2)c(C)c(Cn2cc[n+](C)c2)c(C)c1Cn1cc[n+](C)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C24H33N6.3BrH/c1-19-22(13-28-10-7-25(4)16-28)20(2)24(15-30-12-9-27(6)18-30)21(3)23(19)14-29-11-8-26(5)17-29;;;/h7-12,16-18H,13-15H2,1-6H3;3*1H/q+3;;;/p-3
InChIKeyICRIRRJGUIJSNK-UHFFFAOYSA-K
MW645.28 g/mol
LogP-7.35
Rot. Bonds6

About 1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide

1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide (PubChem CID 10919339) has the molecular formula C24H33Br3N6 and a molecular weight of 645.28 g/mol. Its IUPAC name is 1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide.

Molecular Properties

Compound Name1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide
PubChem CID10919339
Molecular FormulaC24H33Br3N6
Molecular Weight645.28 g/mol
Exact Mass642.03
IUPAC Name1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide
SMILESCc1c(Cn2cc[n+](C)c2)c(C)c(Cn2cc[n+](C)c2)c(C)c1Cn1cc[n+](C)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C24H33N6.3BrH/c1-19-22(13-28-10-7-25(4)16-28)20(2)24(15-30-12-9-27(6)18-30)21(3)23(19)14-29-11-8-26(5)17-29;;;/h7-12,16-18H,13-15H2,1-6H3;3*1H/q+3;;;/p-3
InChIKeyICRIRRJGUIJSNK-UHFFFAOYSA-K
XLogP-7.35
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.28
LogP ≤ 5-7.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide?
The IUPAC name of 1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide (CID 10919339) is 1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide.
What is the SMILES notation for 1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide?
The canonical SMILES for 1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide is Cc1c(Cn2cc[n+](C)c2)c(C)c(Cn2cc[n+](C)c2)c(C)c1Cn1cc[n+](C)c1.[Br-].[Br-].[Br-].
What is the InChIKey of 1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide?
The InChIKey is ICRIRRJGUIJSNK-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H33N6.3BrH/c1-19-22(13-28-10-7-25(4)16-28)20(2)24(15-30-12-9-27(6)18-30)21(3)23(19)14-29-11-8-26(5)17-29;;;/h7-12,16-18H,13-15H2,1-6H3;3*1H/q+3;;;/p-3.
What are the key properties of 1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide?
1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide has a molecular weight of 645.28 g/mol, XLogP of -7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2,4,6-trimethyl-3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium tribromide is sourced from PubChem (CID 10919339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).