2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate

C29H38BrCl2F3N2O3S — CID 139099502

About 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate

2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate (PubChem CID 139099502) has the molecular formula C29H38BrCl2F3N2O3S and a molecular weight of 702.50 g/mol. Its IUPAC name is 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate
• PubChem CID: 139099502
• Molecular Formula: C29H38BrCl2F3N2O3S
• Molecular Weight: 702.50 g/mol
• Exact Mass: 700.11
• IUPAC Name: 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1Br.ClCCl.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C27H36BrN2.CH2Cl2.CHF3O3S/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28)26-23(19(5)6)13-10-14-24(26)20(7)8;2-1-3;2-1(3,4)8(5,6)7/h9-20H,1-8H3;1H2;(H,5,6,7)/q+1;;/p-1
• InChIKey: OXFDSEVEMMTSEJ-UHFFFAOYSA-M
• XLogP: 9.48
• TPSA: 66.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.50
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate?

The IUPAC name of 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate (CID 139099502) is 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate.

What is the SMILES notation for 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate?

The canonical SMILES for 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1Br.ClCCl.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate?

The InChIKey is OXFDSEVEMMTSEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36BrN2.CH2Cl2.CHF3O3S/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28)26-23(19(5)6)13-10-14-24(26)20(7)8;2-1-3;2-1(3,4)8(5,6)7/h9-20H,1-8H3;1H2;(H,5,6,7)/q+1;;/p-1.

What are the key properties of 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate?

2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate has a molecular weight of 702.50 g/mol, XLogP of 9.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate is sourced from PubChem (CID 139099502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).