[(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate

C36H27F15N6O15S3 — CID 90806206

About [(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate

[(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate (PubChem CID 90806206) has the molecular formula C36H27F15N6O15S3 and a molecular weight of 1164.81 g/mol. Its IUPAC name is [(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate
• PubChem CID: 90806206
• Molecular Formula: C36H27F15N6O15S3
• Molecular Weight: 1164.81 g/mol
• Exact Mass: 1164.05
• IUPAC Name: [(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate
• SMILES: C/C(=N/OS(=O)(=O)C(F)(F)F)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N\OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N\OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c2=O)cc1
• InChI: InChI=1S/C36H27F15N6O15S3/c1-20(52-70-73(61,62)34(43,44)45)21-2-8-24(9-3-21)67-17-14-55-29(58)56(15-18-68-25-10-4-22(5-11-25)27(32(37,38)39)53-71-74(63,64)35(46,47)48)31(60)57(30(55)59)16-19-69-26-12-6-23(7-13-26)28(33(40,41)42)54-72-75(65,66)36(49,50)51/h2-13H,14-19H2,1H3/b52-20-,53-27+,54-28+
• InChIKey: XURVKAXTRJHFDD-AFOBGRQFSA-N
• XLogP: 5.26
• TPSA: 260.88 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.81
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate?

The IUPAC name of [(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate (CID 90806206) is [(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate.

What is the SMILES notation for [(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate?

The canonical SMILES for [(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate is C/C(=N/OS(=O)(=O)C(F)(F)F)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N\OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N\OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c2=O)cc1.

What is the InChIKey of [(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate?

The InChIKey is XURVKAXTRJHFDD-AFOBGRQFSA-N. The full InChI is InChI=1S/C36H27F15N6O15S3/c1-20(52-70-73(61,62)34(43,44)45)21-2-8-24(9-3-21)67-17-14-55-29(58)56(15-18-68-25-10-4-22(5-11-25)27(32(37,38)39)53-71-74(63,64)35(46,47)48)31(60)57(30(55)59)16-19-69-26-12-6-23(7-13-26)28(33(40,41)42)54-72-75(65,66)36(49,50)51/h2-13H,14-19H2,1H3/b52-20-,53-27+,54-28+.

What are the key properties of [(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate?

[(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate has a molecular weight of 1164.81 g/mol, XLogP of 5.26, 21 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate is sourced from PubChem (CID 90806206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).