tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate

C102H144F16N4O24S4 — CID 162156388

IUPACtris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate
SMILESC=C(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CCCC[N+](CCCC)(CCCC)CCCC.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/2C19H23F5O7S.C16H36N.C12H11F3O5S.3C10H16N.C6H7F3O5S/c2*1-9(2)13(25)31-16(3)11-4-10-5-12(16)8-17(6-10,7-11)15(26)30-14(18(20,21)22)19(23,24)32(27,28)29;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-8-3-5-9(6-4-8)11(16)20-10(12(13,14)15)7-21(17,18)19;3*1-11(2,3)9-10-7-5-4-6-8-10;1-2-5(10)14-4(6(7,8)9)3-15(11,12)13/h2*10-12,14H,1,4-8H2,2-3H3,(H,27,28,29);5-16H2,1-4H3;2-6,10H,1,7H2,(H,17,18,19);3*4-8H,9H2,1-3H3;2,4H,1,3H2,(H,11,12,13)/q;;+1;;3*+1;/p-4
InChIKeyZLWNJJOVTABSNW-UHFFFAOYSA-J
MW2242.51 g/mol
LogP19.44
Rot. Bonds39

About tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate

tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate (PubChem CID 162156388) has the molecular formula C102H144F16N4O24S4 and a molecular weight of 2242.51 g/mol. Its IUPAC name is tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate.

Molecular Properties

Compound Nametris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate
PubChem CID162156388
Molecular FormulaC102H144F16N4O24S4
Molecular Weight2242.51 g/mol
Exact Mass2240.88
IUPAC Nametris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate
SMILESC=C(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CCCC[N+](CCCC)(CCCC)CCCC.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/2C19H23F5O7S.C16H36N.C12H11F3O5S.3C10H16N.C6H7F3O5S/c2*1-9(2)13(25)31-16(3)11-4-10-5-12(16)8-17(6-10,7-11)15(26)30-14(18(20,21)22)19(23,24)32(27,28)29;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-8-3-5-9(6-4-8)11(16)20-10(12(13,14)15)7-21(17,18)19;3*1-11(2,3)9-10-7-5-4-6-8-10;1-2-5(10)14-4(6(7,8)9)3-15(11,12)13/h2*10-12,14H,1,4-8H2,2-3H3,(H,27,28,29);5-16H2,1-4H3;2-6,10H,1,7H2,(H,17,18,19);3*4-8H,9H2,1-3H3;2,4H,1,3H2,(H,11,12,13)/q;;+1;;3*+1;/p-4
InChIKeyZLWNJJOVTABSNW-UHFFFAOYSA-J
XLogP19.44
TPSA386.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds39
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002242.51
LogP ≤ 519.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate?
The IUPAC name of tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate (CID 162156388) is tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate.
What is the SMILES notation for tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate?
The canonical SMILES for tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate is C=C(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CCCC[N+](CCCC)(CCCC)CCCC.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate?
The InChIKey is ZLWNJJOVTABSNW-UHFFFAOYSA-J. The full InChI is InChI=1S/2C19H23F5O7S.C16H36N.C12H11F3O5S.3C10H16N.C6H7F3O5S/c2*1-9(2)13(25)31-16(3)11-4-10-5-12(16)8-17(6-10,7-11)15(26)30-14(18(20,21)22)19(23,24)32(27,28)29;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-8-3-5-9(6-4-8)11(16)20-10(12(13,14)15)7-21(17,18)19;3*1-11(2,3)9-10-7-5-4-6-8-10;1-2-5(10)14-4(6(7,8)9)3-15(11,12)13/h2*10-12,14H,1,4-8H2,2-3H3,(H,27,28,29);5-16H2,1-4H3;2-6,10H,1,7H2,(H,17,18,19);3*4-8H,9H2,1-3H3;2,4H,1,3H2,(H,11,12,13)/q;;+1;;3*+1;/p-4.
What are the key properties of tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate?
tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate has a molecular weight of 2242.51 g/mol, XLogP of 19.44, 39 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate is sourced from PubChem (CID 162156388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).