benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium

C132H157F16NO19S5+2 — CID 163417050

IUPACbenzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)(OCCC(F)(F)C(C)(F)F)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)CC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)CC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OCC(C)C(C)(F)F.C[N+](C)(C)Cc1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C21H29F5O6S.2C18H13S.C18H15S.C15H24F4O5.C11H20F2O2.C10H16N/c2*1-4-17(2,3)16(28)32-19-9-12-5-13(10-19)8-18(7-12,11-19)15(27)6-14(20(22,23)24)21(25,26)33(29,30)31;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-12(2,3)10(20)24-13(4,11(21)22-6)23-9-8-15(18,19)14(5,16)17;1-6-10(3,4)9(14)15-7-8(2)11(5,12)13;1-11(2,3)9-10-7-5-4-6-8-10/h2*12-14H,4-11H2,1-3H3,(H,29,30,31);2*1-13H;1-15H;7-9H2,1-6H3;8H,6-7H2,1-5H3;4-8H,9H2,1-3H3/q;;3*+1;;;+1/p-2
InChIKeyAFHOMUGWMCKULZ-UHFFFAOYSA-L
MW2526.00 g/mol
LogP34.11
Rot. Bonds37

About benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium

benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium (PubChem CID 163417050) has the molecular formula C132H157F16NO19S5+2 and a molecular weight of 2526.00 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium
PubChem CID163417050
Molecular FormulaC132H157F16NO19S5+2
Molecular Weight2526.00 g/mol
Exact Mass2523.97
IUPAC Namebenzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)(OCCC(F)(F)C(C)(F)F)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)CC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)CC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OCC(C)C(C)(F)F.C[N+](C)(C)Cc1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C21H29F5O6S.2C18H13S.C18H15S.C15H24F4O5.C11H20F2O2.C10H16N/c2*1-4-17(2,3)16(28)32-19-9-12-5-13(10-19)8-18(7-12,11-19)15(27)6-14(20(22,23)24)21(25,26)33(29,30)31;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-12(2,3)10(20)24-13(4,11(21)22-6)23-9-8-15(18,19)14(5,16)17;1-6-10(3,4)9(14)15-7-8(2)11(5,12)13;1-11(2,3)9-10-7-5-4-6-8-10/h2*12-14H,4-11H2,1-3H3,(H,29,30,31);2*1-13H;1-15H;7-9H2,1-6H3;8H,6-7H2,1-5H3;4-8H,9H2,1-3H3/q;;3*+1;;;+1/p-2
InChIKeyAFHOMUGWMCKULZ-UHFFFAOYSA-L
XLogP34.11
TPSA289.27 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002526.00
LogP ≤ 534.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium?
The IUPAC name of benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium (CID 163417050) is benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium.
What is the SMILES notation for benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium?
The canonical SMILES for benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium is CCC(C)(C)C(=O)OC(C)(OCCC(F)(F)C(C)(F)F)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)CC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)CC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OCC(C)C(C)(F)F.C[N+](C)(C)Cc1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium?
The InChIKey is AFHOMUGWMCKULZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H29F5O6S.2C18H13S.C18H15S.C15H24F4O5.C11H20F2O2.C10H16N/c2*1-4-17(2,3)16(28)32-19-9-12-5-13(10-19)8-18(7-12,11-19)15(27)6-14(20(22,23)24)21(25,26)33(29,30)31;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-12(2,3)10(20)24-13(4,11(21)22-6)23-9-8-15(18,19)14(5,16)17;1-6-10(3,4)9(14)15-7-8(2)11(5,12)13;1-11(2,3)9-10-7-5-4-6-8-10/h2*12-14H,4-11H2,1-3H3,(H,29,30,31);2*1-13H;1-15H;7-9H2,1-6H3;8H,6-7H2,1-5H3;4-8H,9H2,1-3H3/q;;3*+1;;;+1/p-2.
What are the key properties of benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium?
benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium has a molecular weight of 2526.00 g/mol, XLogP of 34.11, 37 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;(3,3-difluoro-2-methylbutyl) 2,2-dimethylbutanoate;bis(4-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonate);[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium is sourced from PubChem (CID 163417050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).