1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide

C143H153F8IN8O14S4+4 — CID 159697911

About 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide

1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide (PubChem CID 159697911) has the molecular formula C143H153F8IN8O14S4+4 and a molecular weight of 2614.99 g/mol. Its IUPAC name is 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide.

Molecular Properties

• Compound Name: 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide
• PubChem CID: 159697911
• Molecular Formula: C143H153F8IN8O14S4+4
• Molecular Weight: 2614.99 g/mol
• Exact Mass: 2612.93
• IUPAC Name: 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide
• SMILES: CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)n1ccnc1.CC(F)(F)C(=O)n1ccnc1.I.O=C(OCOCC12CC3CC(CC(C3)C1)C2)C12CC3CC(C1)C(O)C(C3)C2.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H36F2O5.C23H34O4.4C18H15S.C7H6N4O.2C6H6F2N2O.C3H4F2O2.HI/c1-24(27,28)22(29)33-21-19-5-18-6-20(21)12-26(10-18,11-19)23(30)32-14-31-13-25-7-15-2-16(8-25)4-17(3-15)9-25;24-20-18-4-17-5-19(20)11-23(9-17,10-18)21(25)27-13-26-12-22-6-14-1-15(7-22)3-16(2-14)8-22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-7(10-3-1-8-5-10)11-4-2-9-6-11;2*1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7;/h15-21H,2-14H2,1H3;14-20,24H,1-13H2;4*1-15H;1-6H;2*2-4H,1H3;1H3,(H,6,7);1H/q;;4*+1
• InChIKey: FDSPKLGLFBTEBR-UHFFFAOYSA-N
• XLogP: 32.45
• TPSA: 277.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2614.99
LogP ≤ 5	32.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide?

The IUPAC name of 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide (CID 159697911) is 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide.

What is the SMILES notation for 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide?

The canonical SMILES for 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide is CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)n1ccnc1.CC(F)(F)C(=O)n1ccnc1.I.O=C(OCOCC12CC3CC(CC(C3)C1)C2)C12CC3CC(C1)C(O)C(C3)C2.O=C(n1ccnc1)n1ccnc1.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 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide?

The InChIKey is FDSPKLGLFBTEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O5.C23H34O4.4C18H15S.C7H6N4O.2C6H6F2N2O.C3H4F2O2.HI/c1-24(27,28)22(29)33-21-19-5-18-6-20(21)12-26(10-18,11-19)23(30)32-14-31-13-25-7-15-2-16(8-25)4-17(3-15)9-25;24-20-18-4-17-5-19(20)11-23(9-17,10-18)21(25)27-13-26-12-22-6-14-1-15(7-22)3-16(2-14)8-22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-7(10-3-1-8-5-10)11-4-2-9-6-11;2*1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7;/h15-21H,2-14H2,1H3;14-20,24H,1-13H2;4*1-15H;1-6H;2*2-4H,1H3;1H3,(H,6,7);1H/q;;4*+1;;;;;.

What are the key properties of 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide?

1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide has a molecular weight of 2614.99 g/mol, XLogP of 32.45, 27 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide is sourced from PubChem (CID 159697911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).