1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium)

C91H126F10NO13S4+3 — CID 159160199

About 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium)

1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium) (PubChem CID 159160199) has the molecular formula C91H126F10NO13S4+3 and a molecular weight of 1760.25 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium).

Molecular Properties

• Compound Name: 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium)
• PubChem CID: 159160199
• Molecular Formula: C91H126F10NO13S4+3
• Molecular Weight: 1760.25 g/mol
• Exact Mass: 1758.79
• IUPAC Name: 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium)
• SMILES: C.C.C.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.COc1ccc([S+]2CCOCC2)c2ccccc12.COc1ccc([S+]2CCOCC2)c2ccccc12
• InChI: InChI=1S/C17H21O3S.2C15H17O2S.2C14H20F2O2.C13H19F6NO2S.3CH4/c1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;2*1-16-14-6-7-15(18-10-8-17-9-11-18)13-5-3-2-4-12(13)14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;;;/h2-7H,8-13H2,1H3;2*2-7H,8-11H2,1H3;2*9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;3*1H4/q3*+1
• InChIKey: KKJUSTNWCBIJDQ-UHFFFAOYSA-N
• XLogP: 21.01
• TPSA: 154.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.25
LogP ≤ 5	21.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium)?

The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium) (CID 159160199) is 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium).

What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium)?

The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium) is C.C.C.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.COc1ccc([S+]2CCOCC2)c2ccccc12.COc1ccc([S+]2CCOCC2)c2ccccc12.

What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium)?

The InChIKey is KKJUSTNWCBIJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O3S.2C15H17O2S.2C14H20F2O2.C13H19F6NO2S.3CH4/c1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;2*1-16-14-6-7-15(18-10-8-17-9-11-18)13-5-3-2-4-12(13)14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;;;/h2-7H,8-13H2,1H3;2*2-7H,8-11H2,1H3;2*9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;3*1H4/q3*+1;;;;;;.

What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium)?

1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium) has a molecular weight of 1760.25 g/mol, XLogP of 21.01, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;bis(4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium) is sourced from PubChem (CID 159160199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).