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

C101H145F14N2O12S5+3 — CID 159077930

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

bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);2,2-difluoropropyl adamantane-1-carboxylate;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);methane;4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium (PubChem CID 159077930) has the molecular formula C101H145F14N2O12S5+3 and a molecular weight of 2005.58 g/mol. Its IUPAC name is bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);2,2-difluoropropyl adamantane-1-carboxylate;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);methane;4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium.

Molecular Properties

• Compound Name: bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);2,2-difluoropropyl adamantane-1-carboxylate;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);methane;4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium
• PubChem CID: 159077930
• Molecular Formula: C101H145F14N2O12S5+3
• Molecular Weight: 2005.58 g/mol
• Exact Mass: 2003.92
• IUPAC Name: bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);2,2-difluoropropyl adamantane-1-carboxylate;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);methane;4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium
• SMILES: C.C.C.C.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.COc1ccc([S+]2CCOCC2)c2ccccc12.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/2C21H27O2S.C15H17O2S.C14H20F2O2.2C13H19F6NO2S.4CH4/c2*1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;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)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;2*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*4-5,8-11,17H,1-3,6-7,12-16H2;2-7H,8-11H2,1H3;9-11H,2-8H2,1H3;2*9-10H,2-8H2,1H3;4*1H4/q3*+1
• InChIKey: KAMFUYXOLKLFOJ-UHFFFAOYSA-N
• XLogP: 25.84
• TPSA: 156.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.58
LogP ≤ 5	25.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);2,2-difluoropropyl adamantane-1-carboxylate;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);methane;4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium?

The IUPAC name of bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);2,2-difluoropropyl adamantane-1-carboxylate;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);methane;4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium (CID 159077930) is bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);2,2-difluoropropyl adamantane-1-carboxylate;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);methane;4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium.

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

The canonical SMILES for bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);2,2-difluoropropyl adamantane-1-carboxylate;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);methane;4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium is C.C.C.C.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.COc1ccc([S+]2CCOCC2)c2ccccc12.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1.

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

The InChIKey is KAMFUYXOLKLFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H27O2S.C15H17O2S.C14H20F2O2.2C13H19F6NO2S.4CH4/c2*1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;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)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;2*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*4-5,8-11,17H,1-3,6-7,12-16H2;2-7H,8-11H2,1H3;9-11H,2-8H2,1H3;2*9-10H,2-8H2,1H3;4*1H4/q3*+1;;;;;;;.

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

bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);2,2-difluoropropyl adamantane-1-carboxylate;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);methane;4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium has a molecular weight of 2005.58 g/mol, XLogP of 25.84, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);2,2-difluoropropyl adamantane-1-carboxylate;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);methane;4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium is sourced from PubChem (CID 159077930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).