bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C111H128F23N5O22S8 — CID 165090047

About bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 165090047) has the molecular formula C111H128F23N5O22S8 and a molecular weight of 2577.75 g/mol. Its IUPAC name is bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 165090047
• Molecular Formula: C111H128F23N5O22S8
• Molecular Weight: 2577.75 g/mol
• Exact Mass: 2575.64
• IUPAC Name: bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CN(C)CCCOCc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.CN(CC(=O)OCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.COCCN(CCOC)CC(=O)OCCCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
• InChI: InChI=1S/C31H40NO4S.C28H30NO4S.C24H26F2NOS.2C12H17F6NO5S2.C4HF9O3S/c1-25-7-13-28(14-8-25)37(29-15-9-26(2)10-16-29)30-17-11-27(12-18-30)6-5-21-36-31(33)24-32(19-22-34-3)20-23-35-4;1-29(26-18-20-33-28(26)31)21-27(30)32-19-8-9-22-14-16-25(17-15-22)34(23-10-4-2-5-11-23)24-12-6-3-7-13-24;1-27(2)16-3-17-28-18-19-4-10-22(11-5-19)29(23-12-6-20(25)7-13-23)24-14-8-21(26)9-15-24;2*13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-18H,5-6,19-24H2,1-4H3;2-7,10-17,26H,8-9,18-21H2,1H3;4-15H,3,16-18H2,1-2H3;2*8-9H,1-7H2,(H,22,23,24);(H,14,15,16)/q3*+1;;;/p-3
• InChIKey: WNULTRMVZUUQCY-UHFFFAOYSA-K
• XLogP: 21.85
• TPSA: 362.67 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 47
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2577.75
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 165090047) is bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CN(C)CCCOCc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.CN(CC(=O)OCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.COCCN(CCOC)CC(=O)OCCCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.

What is the InChIKey of bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is WNULTRMVZUUQCY-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H40NO4S.C28H30NO4S.C24H26F2NOS.2C12H17F6NO5S2.C4HF9O3S/c1-25-7-13-28(14-8-25)37(29-15-9-26(2)10-16-29)30-17-11-27(12-18-30)6-5-21-36-31(33)24-32(19-22-34-3)20-23-35-4;1-29(26-18-20-33-28(26)31)21-27(30)32-19-8-9-22-14-16-25(17-15-22)34(23-10-4-2-5-11-23)24-12-6-3-7-13-24;1-27(2)16-3-17-28-18-19-4-10-22(11-5-19)29(23-12-6-20(25)7-13-23)24-14-8-21(26)9-15-24;2*13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-18H,5-6,19-24H2,1-4H3;2-7,10-17,26H,8-9,18-21H2,1H3;4-15H,3,16-18H2,1-2H3;2*8-9H,1-7H2,(H,22,23,24);(H,14,15,16)/q3*+1;;;/p-3.

What are the key properties of bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 2577.75 g/mol, XLogP of 21.85, 47 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;[4-[3-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 165090047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).