3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium)

C180H213F2IN4O19S8 — CID 162249753

IUPAC3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium)
SMILESCC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.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-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C([O-])c1ccccc1[I+]C1C=CC=CC1.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/C25H36O2.5C18H15S.C17H26O4.C16H36N.C13H11IO2.C7H6O3.C5H12NO2S.C4H9NO4S.C3H6F2NO2S/c26-25(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;5*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;1-3-9-4(6)5-10(2,7)8;1-2-3(4,5)9(6,7)8/h16-20H,1-15H2,(H,26,27);5*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);5-16H2,1-4H3;1-6,8-10H,7H2;1-4,8H,(H,9,10);3-5H2,1-2H3;3H2,1-2H3,(H,5,6);2H2,1H3,(H-,6,7,8)/q;5*+1;;+1;;;-1;;-1/p-4
InChIKeyZXVDDSDDBAMGTN-UHFFFAOYSA-J
MW3158.13 g/mol
LogP36.86
Rot. Bonds48

About 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium)

3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium) (PubChem CID 162249753) has the molecular formula C180H213F2IN4O19S8 and a molecular weight of 3158.13 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium).

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium)
PubChem CID162249753
Molecular FormulaC180H213F2IN4O19S8
Molecular Weight3158.13 g/mol
Exact Mass3155.26
IUPAC Name3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium)
SMILESCC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.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-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C([O-])c1ccccc1[I+]C1C=CC=CC1.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/C25H36O2.5C18H15S.C17H26O4.C16H36N.C13H11IO2.C7H6O3.C5H12NO2S.C4H9NO4S.C3H6F2NO2S/c26-25(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;5*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;1-3-9-4(6)5-10(2,7)8;1-2-3(4,5)9(6,7)8/h16-20H,1-15H2,(H,26,27);5*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);5-16H2,1-4H3;1-6,8-10H,7H2;1-4,8H,(H,9,10);3-5H2,1-2H3;3H2,1-2H3,(H,5,6);2H2,1H3,(H-,6,7,8)/q;5*+1;;+1;;;-1;;-1/p-4
InChIKeyZXVDDSDDBAMGTN-UHFFFAOYSA-J
XLogP36.86
TPSA392.02 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds48
Heavy Atoms214
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003158.13
LogP ≤ 536.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium)?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium) (CID 162249753) is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium).
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium)?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium) is CC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.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-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C([O-])c1ccccc1[I+]C1C=CC=CC1.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;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium)?
The InChIKey is ZXVDDSDDBAMGTN-UHFFFAOYSA-J. The full InChI is InChI=1S/C25H36O2.5C18H15S.C17H26O4.C16H36N.C13H11IO2.C7H6O3.C5H12NO2S.C4H9NO4S.C3H6F2NO2S/c26-25(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;5*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;1-3-9-4(6)5-10(2,7)8;1-2-3(4,5)9(6,7)8/h16-20H,1-15H2,(H,26,27);5*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);5-16H2,1-4H3;1-6,8-10H,7H2;1-4,8H,(H,9,10);3-5H2,1-2H3;3H2,1-2H3,(H,5,6);2H2,1H3,(H-,6,7,8)/q;5*+1;;+1;;;-1;;-1/p-4.
What are the key properties of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium)?
3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium) has a molecular weight of 3158.13 g/mol, XLogP of 36.86, 48 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;butyl(methylsulfonyl)azanide;2-carboxyphenolate;2-cyclohexa-2,4-dien-1-yliodoniobenzoate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;pentakis(triphenylsulfanium) is sourced from PubChem (CID 162249753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).