3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium)

C159H180F2IN5O21S9 — CID 158719502

IUPAC3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium)
SMILESCC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.CC1=CC([O-])=NS(=O)(=O)O1.CCC(F)(F)S([NH-])(=O)=O.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N-]S(C)(=O)=O.CCOC([O-])=NS(C)(=O)=O.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1[I+]c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/5C18H15S.C17H26O4.C16H36N.C13H9IO2.C7H6O3.C5H12NO2S.C4H5NO4S.C4H9NO4S.C3H6F2NO2S/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14(6-15(18)19)21-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-4-2-1-3-5(6)7(9)10;1-3-4-5-6-9(2,7)8;1-3-2-4(6)5-10(7,8)9-3;1-3-9-4(6)5-10(2,7)8;1-2-3(4,5)9(6,7)8/h5*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);5-16H2,1-4H3;1-9H;1-4,8H,(H,9,10);3-5H2,1-2H3;2H,1H3,(H,5,6);3H2,1-2H3,(H,5,6);2H2,1H3,(H-,6,7,8)/q5*+1;;+1;;;-1;;;-1/p-4
InChIKeyIJSPYUYTWPKIDJ-UHFFFAOYSA-J
MW2950.71 g/mol
LogP29.57
Rot. Bonds44

About 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium)

3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium) (PubChem CID 158719502) has the molecular formula C159H180F2IN5O21S9 and a molecular weight of 2950.71 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium).

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium)
PubChem CID158719502
Molecular FormulaC159H180F2IN5O21S9
Molecular Weight2950.71 g/mol
Exact Mass2947.97
IUPAC Name3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium)
SMILESCC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.CC1=CC([O-])=NS(=O)(=O)O1.CCC(F)(F)S([NH-])(=O)=O.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N-]S(C)(=O)=O.CCOC([O-])=NS(C)(=O)=O.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1[I+]c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/5C18H15S.C17H26O4.C16H36N.C13H9IO2.C7H6O3.C5H12NO2S.C4H5NO4S.C4H9NO4S.C3H6F2NO2S/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14(6-15(18)19)21-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-4-2-1-3-5(6)7(9)10;1-3-4-5-6-9(2,7)8;1-3-2-4(6)5-10(7,8)9-3;1-3-9-4(6)5-10(2,7)8;1-2-3(4,5)9(6,7)8/h5*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);5-16H2,1-4H3;1-9H;1-4,8H,(H,9,10);3-5H2,1-2H3;2H,1H3,(H,5,6);3H2,1-2H3,(H,5,6);2H2,1H3,(H-,6,7,8)/q5*+1;;+1;;;-1;;;-1/p-4
InChIKeyIJSPYUYTWPKIDJ-UHFFFAOYSA-J
XLogP29.57
TPSA430.68 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002950.71
LogP ≤ 529.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium)?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium) (CID 158719502) is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium).
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium)?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium) is CC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.CC1=CC([O-])=NS(=O)(=O)O1.CCC(F)(F)S([NH-])(=O)=O.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N-]S(C)(=O)=O.CCOC([O-])=NS(C)(=O)=O.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1[I+]c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium)?
The InChIKey is IJSPYUYTWPKIDJ-UHFFFAOYSA-J. The full InChI is InChI=1S/5C18H15S.C17H26O4.C16H36N.C13H9IO2.C7H6O3.C5H12NO2S.C4H5NO4S.C4H9NO4S.C3H6F2NO2S/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14(6-15(18)19)21-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-4-2-1-3-5(6)7(9)10;1-3-4-5-6-9(2,7)8;1-3-2-4(6)5-10(7,8)9-3;1-3-9-4(6)5-10(2,7)8;1-2-3(4,5)9(6,7)8/h5*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);5-16H2,1-4H3;1-9H;1-4,8H,(H,9,10);3-5H2,1-2H3;2H,1H3,(H,5,6);3H2,1-2H3,(H,5,6);2H2,1H3,(H-,6,7,8)/q5*+1;;+1;;;-1;;;-1/p-4.
What are the key properties of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium)?
3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium) has a molecular weight of 2950.71 g/mol, XLogP of 29.57, 44 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;pentakis(triphenylsulfanium) is sourced from PubChem (CID 158719502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).