adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate

C179H189F8N6O20S6+3 — CID 159867181

IUPACadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate
SMILESCC(=O)[O-].CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCCOC(=O)n1ccnc1.CC(F)(F)C(=O)OCN1CCOCC1.CN1CCC(OC(=O)C(C)(F)F)CC1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(O)(C3)C1)C2.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/C21H21S.C18H22F2N2O4.5C18H15S.C11H16O3.C11H16O2.C9H10F2N2O4.C9H15F2NO2.C8H13F2NO3.C2H4O2/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-9(13)10-2-7-1-8(3-10)5-11(14,4-7)6-10;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-9(10,11)7(14)16-4-5-17-8(15)13-3-2-12-6-13;1-9(10,11)8(13)14-7-3-5-12(2)6-4-7;1-8(9,10)7(12)14-6-11-2-4-13-5-3-11;1-2(3)4/h4-15H,1-3H3;2-3,11-13H,4-10H2,1H3;5*1-15H;7-8,14H,1-6H2,(H,12,13);7-9H,1-6H2,(H,12,13);2-3,6H,4-5H2,1H3;7H,3-6H2,1-2H3;2-6H2,1H3;1H3,(H,3,4)/q+1;;5*+1;;;;;;/p-3
InChIKeyHBQKPUJDJMRJPJ-UHFFFAOYSA-K
MW3088.89 g/mol
LogP35.62
Rot. Bonds33

About adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate

adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate (PubChem CID 159867181) has the molecular formula C179H189F8N6O20S6+3 and a molecular weight of 3088.89 g/mol. Its IUPAC name is adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate.

Molecular Properties

Compound Nameadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate
PubChem CID159867181
Molecular FormulaC179H189F8N6O20S6+3
Molecular Weight3088.89 g/mol
Exact Mass3086.21
IUPAC Nameadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate
SMILESCC(=O)[O-].CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCCOC(=O)n1ccnc1.CC(F)(F)C(=O)OCN1CCOCC1.CN1CCC(OC(=O)C(C)(F)F)CC1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(O)(C3)C1)C2.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/C21H21S.C18H22F2N2O4.5C18H15S.C11H16O3.C11H16O2.C9H10F2N2O4.C9H15F2NO2.C8H13F2NO3.C2H4O2/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-9(13)10-2-7-1-8(3-10)5-11(14,4-7)6-10;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-9(10,11)7(14)16-4-5-17-8(15)13-3-2-12-6-13;1-9(10,11)8(13)14-7-3-5-12(2)6-4-7;1-8(9,10)7(12)14-6-11-2-4-13-5-3-11;1-2(3)4/h4-15H,1-3H3;2-3,11-13H,4-10H2,1H3;5*1-15H;7-8,14H,1-6H2,(H,12,13);7-9H,1-6H2,(H,12,13);2-3,6H,4-5H2,1H3;7H,3-6H2,1-2H3;2-6H2,1H3;1H3,(H,3,4)/q+1;;5*+1;;;;;;/p-3
InChIKeyHBQKPUJDJMRJPJ-UHFFFAOYSA-K
XLogP35.62
TPSA349.77 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms219
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003088.89
LogP ≤ 535.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

Adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate
CID 157130025
2-(2,2-Difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tris(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 158032436
2-(2,2-Difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;tris(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 158214931
adamantane-1-carboxylate;N-cyclohexyl-N-methylcyclohexanamine;[3-(2,2-difluorobutanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;N-methyladamantan-1-amine;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;4-oxoadamantane-1-carboxylate;heptakis(triphenylsulfanium);tetrakis(tris(4-methylphenyl)sulfanium);acetate
CID 158383946
Adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;methane;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate
CID 158440058
Adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;methane;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate
CID 158570695
Adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;methane;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;hexakis(triphenylsulfanium);acetate
CID 158620564
Adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;methane;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate
CID 158970358
[3-(2,2-Difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)
CID 159126939
Bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone
CID 159600439
CID 159746492
CID 159746492
2-(2,2-Difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate
CID 159870072

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate?
The IUPAC name of adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate (CID 159867181) is adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate.
What is the SMILES notation for adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate?
The canonical SMILES for adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate is CC(=O)[O-].CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCCOC(=O)n1ccnc1.CC(F)(F)C(=O)OCN1CCOCC1.CN1CCC(OC(=O)C(C)(F)F)CC1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(O)(C3)C1)C2.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 adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate?
The InChIKey is HBQKPUJDJMRJPJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H21S.C18H22F2N2O4.5C18H15S.C11H16O3.C11H16O2.C9H10F2N2O4.C9H15F2NO2.C8H13F2NO3.C2H4O2/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-9(13)10-2-7-1-8(3-10)5-11(14,4-7)6-10;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-9(10,11)7(14)16-4-5-17-8(15)13-3-2-12-6-13;1-9(10,11)8(13)14-7-3-5-12(2)6-4-7;1-8(9,10)7(12)14-6-11-2-4-13-5-3-11;1-2(3)4/h4-15H,1-3H3;2-3,11-13H,4-10H2,1H3;5*1-15H;7-8,14H,1-6H2,(H,12,13);7-9H,1-6H2,(H,12,13);2-3,6H,4-5H2,1H3;7H,3-6H2,1-2H3;2-6H2,1H3;1H3,(H,3,4)/q+1;;5*+1;;;;;;/p-3.
What are the key properties of adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate?
adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate has a molecular weight of 3088.89 g/mol, XLogP of 35.62, 33 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate is sourced from PubChem (CID 159867181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).