acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate)

C28H36F6N4O6S2 — CID 139113541

About acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate)

acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate) (PubChem CID 139113541) has the molecular formula C28H36F6N4O6S2 and a molecular weight of 702.74 g/mol. Its IUPAC name is acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate)
• PubChem CID: 139113541
• Molecular Formula: C28H36F6N4O6S2
• Molecular Weight: 702.74 g/mol
• Exact Mass: 702.20
• IUPAC Name: acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate)
• SMILES: CC#N.Cc1cc(C)c(-n2c[n+](-c3c(C)cc(C)cc3C)cc2[N+](C)(C)C)c(C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C24H33N3.C2H3N.2CHF3O3S/c1-16-10-18(3)23(19(4)11-16)25-14-22(27(7,8)9)26(15-25)24-20(5)12-17(2)13-21(24)6;1-2-3;2*2-1(3,4)8(5,6)7/h10-15H,1-9H3;1H3;2*(H,5,6,7)/q+2;;;/p-2
• InChIKey: CTVAOCNPEIPEOY-UHFFFAOYSA-L
• XLogP: 5.43
• TPSA: 147.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.74
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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 acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate)?

The IUPAC name of acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate) (CID 139113541) is acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate).

What is the SMILES notation for acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate)?

The canonical SMILES for acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate) is CC#N.Cc1cc(C)c(-n2c[n+](-c3c(C)cc(C)cc3C)cc2[N+](C)(C)C)c(C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate)?

The InChIKey is CTVAOCNPEIPEOY-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H33N3.C2H3N.2CHF3O3S/c1-16-10-18(3)23(19(4)11-16)25-14-22(27(7,8)9)26(15-25)24-20(5)12-17(2)13-21(24)6;1-2-3;2*2-1(3,4)8(5,6)7/h10-15H,1-9H3;1H3;2*(H,5,6,7)/q+2;;;/p-2.

What are the key properties of acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate)?

acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate) has a molecular weight of 702.74 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139113541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).