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

C167H176F8N6O17S6+4 — CID 158620564

About 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

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 (PubChem CID 158620564) has the molecular formula C167H176F8N6O17S6+4 and a molecular weight of 2883.66 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;methane;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;hexakis(triphenylsulfanium);acetate.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158620564
• Molecular Formula: C167H176F8N6O17S6+4
• Molecular Weight: 2883.66 g/mol
• Exact Mass: 2881.13
• IUPAC Name: 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
• SMILES: C.C.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.O=C([O-])C12CC3CC(CC(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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H22F2N2O4.6C18H15S.C11H16O2.C9H10F2N2O4.C9H15F2NO2.C8H13F2NO3.C2H4O2.2CH4/c1-16(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;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;;/h2-3,11-13H,4-10H2,1H3;6*1-15H;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);2*1H4/q;6*+1;;;;;;;/p-2
• InChIKey: WYGARRGJJXSCQU-UHFFFAOYSA-L
• XLogP: 35.90
• TPSA: 289.41 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2883.66
LogP ≤ 5	35.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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'}

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;methane;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;hexakis(triphenylsulfanium);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;methane;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;hexakis(triphenylsulfanium);acetate (CID 158620564) is 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.

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;methane;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;hexakis(triphenylsulfanium);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;methane;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;hexakis(triphenylsulfanium);acetate is C.C.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.O=C([O-])C12CC3CC(CC(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.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;methane;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;hexakis(triphenylsulfanium);acetate?

The InChIKey is WYGARRGJJXSCQU-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H22F2N2O4.6C18H15S.C11H16O2.C9H10F2N2O4.C9H15F2NO2.C8H13F2NO3.C2H4O2.2CH4/c1-16(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;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;;/h2-3,11-13H,4-10H2,1H3;6*1-15H;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);2*1H4/q;6*+1;;;;;;;/p-2.

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;methane;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;hexakis(triphenylsulfanium);acetate?

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 has a molecular weight of 2883.66 g/mol, XLogP of 35.90, 32 rotatable bonds, 0 hydrogen bond donors, and 23 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;methane;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;hexakis(triphenylsulfanium);acetate is sourced from PubChem (CID 158620564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).