[(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate

C126H164F12N8O34S8 — CID 172952674

About [(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate

[(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate (PubChem CID 172952674) has the molecular formula C126H164F12N8O34S8 and a molecular weight of 2819.23 g/mol. Its IUPAC name is [(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate.

Molecular Properties

• Compound Name: [(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate
• PubChem CID: 172952674
• Molecular Formula: C126H164F12N8O34S8
• Molecular Weight: 2819.23 g/mol
• Exact Mass: 2816.89
• IUPAC Name: [(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate
• SMILES: C/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCCOc2ccc(/C(CC34CCC(CC3=O)C4(C)C)=N/OS(=O)(=O)C(F)(F)F)cc2)cc1.CCCCCCCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(C)=N/OS(=O)(=O)CCCCCCCC)cc2)cc1)C(F)(F)F.CCCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(C)=N/OS(=O)(=O)CCCC)cc2)cc1)C(F)(F)F.CCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(C)=N/OS(=O)(=O)CCC)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C39H47F3N2O10S2.C35H51F3N2O8S2.C27H35F3N2O8S2.C25H31F3N2O8S2/c1-25(43-53-55(47,48)24-38-18-16-29(22-34(38)46)36(38,4)5)26-7-11-30(12-8-26)51-19-6-20-52-31-13-9-27(10-14-31)32(44-54-56(49,50)39(40,41)42)23-37-17-15-28(21-33(37)45)35(37,2)3;1-4-6-8-10-12-14-27-49(41,42)47-39-29(3)30-17-21-32(22-18-30)45-25-16-26-46-33-23-19-31(20-24-33)34(35(36,37)38)40-48-50(43,44)28-15-13-11-9-7-5-2;1-4-6-19-41(33,34)39-31-21(3)22-9-13-24(14-10-22)37-17-8-18-38-25-15-11-23(12-16-25)26(27(28,29)30)32-40-42(35,36)20-7-5-2;1-4-17-39(31,32)37-29-19(3)20-7-11-22(12-8-20)35-15-6-16-36-23-13-9-21(10-14-23)24(25(26,27)28)30-38-40(33,34)18-5-2/h7-14,28-29H,6,15-24H2,1-5H3;17-24H,4-16,25-28H2,1-3H3;9-16H,4-8,17-20H2,1-3H3;7-14H,4-6,15-18H2,1-3H3/b43-25+,44-32+;39-29+,40-34-;31-21+,32-26-;29-19+,30-24-
• InChIKey: WQGPMTZTJGWHNV-XRIDVSLSSA-N
• XLogP: 27.15
• TPSA: 553.82 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 76
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2819.23
LogP ≤ 5	27.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate?

The IUPAC name of [(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate (CID 172952674) is [(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate.

What is the SMILES notation for [(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate?

The canonical SMILES for [(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate is C/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCCOc2ccc(/C(CC34CCC(CC3=O)C4(C)C)=N/OS(=O)(=O)C(F)(F)F)cc2)cc1.CCCCCCCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(C)=N/OS(=O)(=O)CCCCCCCC)cc2)cc1)C(F)(F)F.CCCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(C)=N/OS(=O)(=O)CCCC)cc2)cc1)C(F)(F)F.CCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(C)=N/OS(=O)(=O)CCC)cc2)cc1)C(F)(F)F.

What is the InChIKey of [(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate?

The InChIKey is WQGPMTZTJGWHNV-XRIDVSLSSA-N. The full InChI is InChI=1S/C39H47F3N2O10S2.C35H51F3N2O8S2.C27H35F3N2O8S2.C25H31F3N2O8S2/c1-25(43-53-55(47,48)24-38-18-16-29(22-34(38)46)36(38,4)5)26-7-11-30(12-8-26)51-19-6-20-52-31-13-9-27(10-14-31)32(44-54-56(49,50)39(40,41)42)23-37-17-15-28(21-33(37)45)35(37,2)3;1-4-6-8-10-12-14-27-49(41,42)47-39-29(3)30-17-21-32(22-18-30)45-25-16-26-46-33-23-19-31(20-24-33)34(35(36,37)38)40-48-50(43,44)28-15-13-11-9-7-5-2;1-4-6-19-41(33,34)39-31-21(3)22-9-13-24(14-10-22)37-17-8-18-38-25-15-11-23(12-16-25)26(27(28,29)30)32-40-42(35,36)20-7-5-2;1-4-17-39(31,32)37-29-19(3)20-7-11-22(12-8-20)35-15-6-16-36-23-13-9-21(10-14-23)24(25(26,27)28)30-38-40(33,34)18-5-2/h7-14,28-29H,6,15-24H2,1-5H3;17-24H,4-16,25-28H2,1-3H3;9-16H,4-8,17-20H2,1-3H3;7-14H,4-6,15-18H2,1-3H3/b43-25+,44-32+;39-29+,40-34-;31-21+,32-26-;29-19+,30-24-.

What are the key properties of [(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate?

[(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate has a molecular weight of 2819.23 g/mol, XLogP of 27.15, 76 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[4-[3-[4-[(Z)-N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] butane-1-sulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-octylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] octane-1-sulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate is sourced from PubChem (CID 172952674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).