4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium

C139H184F3N3O18S3 — CID 157296353

IUPAC4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(O)(C(=O)[O-])C(F)(F)F.CCCCCCCC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.C[N+](C)(C)C1CCCCC1.C[N+](CCO)(CCO)CCO.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C1CCCCC1.O=C([O-])Cc1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23OS.2C18H15S.C16H36N.C11H8O3.C11H14O2.C9H20N.C8H8O2.C8H16O2.C7H18NO3.C7H12O2.C4H5F3O3/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-10(2,3)9-7-5-4-6-8-9;9-8(10)6-7-4-2-1-3-5-7;1-2-3-4-5-6-7-8(9)10;1-8(2-5-9,3-6-10)4-7-11;8-7(9)6-4-2-1-3-5-6;1-3(10,2(8)9)4(5,6)7/h4-17H,1-3H3;2*1-15H;5-16H2,1-4H3;1-6,12H,(H,13,14);4-7H,1-3H3,(H,12,13);9H,4-8H2,1-3H3;1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10);9-11H,2-7H2,1H3;6H,1-5H2,(H,8,9);10H,1H3,(H,8,9)/q4*+1;;;+1;;;+1;;/p-6
InChIKeyBBJWCHQDFBIMNZ-UHFFFAOYSA-H
MW2338.20 g/mol
LogP24.36
Rot. Bonds41

About 4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium

4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium (PubChem CID 157296353) has the molecular formula C139H184F3N3O18S3 and a molecular weight of 2338.20 g/mol. Its IUPAC name is 4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium
PubChem CID157296353
Molecular FormulaC139H184F3N3O18S3
Molecular Weight2338.20 g/mol
Exact Mass2336.27
IUPAC Name4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(O)(C(=O)[O-])C(F)(F)F.CCCCCCCC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.C[N+](C)(C)C1CCCCC1.C[N+](CCO)(CCO)CCO.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C1CCCCC1.O=C([O-])Cc1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23OS.2C18H15S.C16H36N.C11H8O3.C11H14O2.C9H20N.C8H8O2.C8H16O2.C7H18NO3.C7H12O2.C4H5F3O3/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-10(2,3)9-7-5-4-6-8-9;9-8(10)6-7-4-2-1-3-5-7;1-2-3-4-5-6-7-8(9)10;1-8(2-5-9,3-6-10)4-7-11;8-7(9)6-4-2-1-3-5-6;1-3(10,2(8)9)4(5,6)7/h4-17H,1-3H3;2*1-15H;5-16H2,1-4H3;1-6,12H,(H,13,14);4-7H,1-3H3,(H,12,13);9H,4-8H2,1-3H3;1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10);9-11H,2-7H2,1H3;6H,1-5H2,(H,8,9);10H,1H3,(H,8,9)/q4*+1;;;+1;;;+1;;/p-6
InChIKeyBBJWCHQDFBIMNZ-UHFFFAOYSA-H
XLogP24.36
TPSA351.16 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds41
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002338.20
LogP ≤ 524.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium?
The IUPAC name of 4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium (CID 157296353) is 4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for 4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium?
The canonical SMILES for 4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(O)(C(=O)[O-])C(F)(F)F.CCCCCCCC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.C[N+](C)(C)C1CCCCC1.C[N+](CCO)(CCO)CCO.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C1CCCCC1.O=C([O-])Cc1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium?
The InChIKey is BBJWCHQDFBIMNZ-UHFFFAOYSA-H. The full InChI is InChI=1S/C22H23OS.2C18H15S.C16H36N.C11H8O3.C11H14O2.C9H20N.C8H8O2.C8H16O2.C7H18NO3.C7H12O2.C4H5F3O3/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-10(2,3)9-7-5-4-6-8-9;9-8(10)6-7-4-2-1-3-5-7;1-2-3-4-5-6-7-8(9)10;1-8(2-5-9,3-6-10)4-7-11;8-7(9)6-4-2-1-3-5-6;1-3(10,2(8)9)4(5,6)7/h4-17H,1-3H3;2*1-15H;5-16H2,1-4H3;1-6,12H,(H,13,14);4-7H,1-3H3,(H,12,13);9H,4-8H2,1-3H3;1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10);9-11H,2-7H2,1H3;6H,1-5H2,(H,8,9);10H,1H3,(H,8,9)/q4*+1;;;+1;;;+1;;/p-6.
What are the key properties of 4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium?
4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium has a molecular weight of 2338.20 g/mol, XLogP of 24.36, 41 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;cyclohexyl(trimethyl)azanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;octanoate;2-phenylacetate;tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium);tris(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 157296353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).