4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate

C94H124F17N2O12S5+3 — CID 158994023

About 4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate

4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate (PubChem CID 158994023) has the molecular formula C94H124F17N2O12S5+3 and a molecular weight of 1957.33 g/mol. Its IUPAC name is 4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate.

Molecular Properties

• Compound Name: 4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate
• PubChem CID: 158994023
• Molecular Formula: C94H124F17N2O12S5+3
• Molecular Weight: 1957.33 g/mol
• Exact Mass: 1955.75
• IUPAC Name: 4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate
• SMILES: 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)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCCCOc1ccc([S+]2CC(C)OC(C)C2)c2ccccc12.CCCCOc1ccc([S+]2CCOCC2)c2ccccc12.COc1ccc([S+]2CCOCC2)c2ccccc12
• InChI: InChI=1S/C20H27O2S.C18H23O2S.C15H19F5O2.C15H17O2S.2C13H19F6NO2S/c1-4-5-12-21-19-10-11-20(18-9-7-6-8-17(18)19)23-13-15(2)22-16(3)14-23;1-2-3-10-20-17-8-9-18(21-13-11-19-12-14-21)16-7-5-4-6-15(16)17;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-16-14-6-7-15(18-10-8-17-9-11-18)13-5-3-2-4-12(13)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/h6-11,15-16H,4-5,12-14H2,1-3H3;4-9H,2-3,10-14H2,1H3;8-11H,2-7H2,1H3;2-7H,8-11H2,1H3;2*9-10H,2-8H2,1H3/q2*+1;;+1
• InChIKey: JQMYZDNCVDSPKD-UHFFFAOYSA-N
• XLogP: 23.44
• TPSA: 156.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.33
LogP ≤ 5	23.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate?

The IUPAC name of 4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate (CID 158994023) is 4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate.

What is the SMILES notation for 4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate?

The canonical SMILES for 4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate is 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)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCCCOc1ccc([S+]2CC(C)OC(C)C2)c2ccccc12.CCCCOc1ccc([S+]2CCOCC2)c2ccccc12.COc1ccc([S+]2CCOCC2)c2ccccc12.

What is the InChIKey of 4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate?

The InChIKey is JQMYZDNCVDSPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O2S.C18H23O2S.C15H19F5O2.C15H17O2S.2C13H19F6NO2S/c1-4-5-12-21-19-10-11-20(18-9-7-6-8-17(18)19)23-13-15(2)22-16(3)14-23;1-2-3-10-20-17-8-9-18(21-13-11-19-12-14-21)16-7-5-4-6-15(16)17;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-16-14-6-7-15(18-10-8-17-9-11-18)13-5-3-2-4-12(13)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/h6-11,15-16H,4-5,12-14H2,1-3H3;4-9H,2-3,10-14H2,1H3;8-11H,2-7H2,1H3;2-7H,8-11H2,1H3;2*9-10H,2-8H2,1H3/q2*+1;;+1;;.

What are the key properties of 4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate?

4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate has a molecular weight of 1957.33 g/mol, XLogP of 23.44, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxynaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline);4-(4-methoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate is sourced from PubChem (CID 158994023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).