trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium

C14H20F3N2O4S+ — CID 23591355

IUPACtrimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOc1ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3N2O4S/c1-19(2,3)9-10-22-12-7-5-11(6-8-12)13(14(15,16)17)18-23-24(4,20)21/h5-8H,9-10H2,1-4H3/q+1/b18-13-
InChIKeyJYWHIWFAROUUFG-AQTBWJFISA-N
MW369.39 g/mol
LogP2.01
Rot. Bonds7

About trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium

trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium (PubChem CID 23591355) has the molecular formula C14H20F3N2O4S+ and a molecular weight of 369.39 g/mol. Its IUPAC name is trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium
PubChem CID23591355
Molecular FormulaC14H20F3N2O4S+
Molecular Weight369.39 g/mol
Exact Mass369.11
IUPAC Nametrimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOc1ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3N2O4S/c1-19(2,3)9-10-22-12-7-5-11(6-8-12)13(14(15,16)17)18-23-24(4,20)21/h5-8H,9-10H2,1-4H3/q+1/b18-13-
InChIKeyJYWHIWFAROUUFG-AQTBWJFISA-N
XLogP2.01
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
CID 143602719
[(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate
CID 58836333
[[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
CID 76835630
(Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine
CID 58241618
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
CID 88904998
[[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate
CID 76600318
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
CID 58031146
N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine
CID 74062449
[[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-octylbenzenesulfonate
CID 139977476
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
CID 118446506
[(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
CID 140521128
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
CID 11623048

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium (CID 23591355) is trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium is C[N+](C)(C)CCOc1ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc1.
What is the InChIKey of trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium?
The InChIKey is JYWHIWFAROUUFG-AQTBWJFISA-N. The full InChI is InChI=1S/C14H20F3N2O4S/c1-19(2,3)9-10-22-12-7-5-11(6-8-12)13(14(15,16)17)18-23-24(4,20)21/h5-8H,9-10H2,1-4H3/q+1/b18-13-.
What are the key properties of trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium?
trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium has a molecular weight of 369.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium is sourced from PubChem (CID 23591355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).