benzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate)

C109H133F6NO13S5 — CID 157475880

IUPACbenzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate)
SMILESCC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.CC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.C[N+](C)(C)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/2C24H36O3S.2C22H20F3O2S.C10H16N.C7H8O3S/c2*25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-21(26,22(23,24)25)16-27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-11(2,3)9-10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10/h2*16-20H,1-15H2,(H,25,26,27);2*2-15,26H,16H2,1H3;4-8H,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q;;3*+1;/p-3
InChIKeyIBNUBNZLIZZYJR-UHFFFAOYSA-K
MW1939.58 g/mol
LogP27.21
Rot. Bonds23

About benzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate)

benzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate) (PubChem CID 157475880) has the molecular formula C109H133F6NO13S5 and a molecular weight of 1939.58 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate).

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate)
PubChem CID157475880
Molecular FormulaC109H133F6NO13S5
Molecular Weight1939.58 g/mol
Exact Mass1937.83
IUPAC Namebenzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate)
SMILESCC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.CC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.C[N+](C)(C)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/2C24H36O3S.2C22H20F3O2S.C10H16N.C7H8O3S/c2*25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-21(26,22(23,24)25)16-27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-11(2,3)9-10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10/h2*16-20H,1-15H2,(H,25,26,27);2*2-15,26H,16H2,1H3;4-8H,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q;;3*+1;/p-3
InChIKeyIBNUBNZLIZZYJR-UHFFFAOYSA-K
XLogP27.21
TPSA230.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001939.58
LogP ≤ 527.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate)?
The IUPAC name of benzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate) (CID 157475880) is benzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate).
What is the SMILES notation for benzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate)?
The canonical SMILES for benzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate) is CC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.CC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.C[N+](C)(C)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of benzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate)?
The InChIKey is IBNUBNZLIZZYJR-UHFFFAOYSA-K. The full InChI is InChI=1S/2C24H36O3S.2C22H20F3O2S.C10H16N.C7H8O3S/c2*25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-21(26,22(23,24)25)16-27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-11(2,3)9-10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10/h2*16-20H,1-15H2,(H,25,26,27);2*2-15,26H,16H2,1H3;4-8H,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q;;3*+1;/p-3.
What are the key properties of benzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate)?
benzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate) has a molecular weight of 1939.58 g/mol, XLogP of 27.21, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate) is sourced from PubChem (CID 157475880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).