tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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

C152H178F29N7O31S11 — CID 158340015

About tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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

tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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 158340015) has the molecular formula C152H178F29N7O31S11 and a molecular weight of 3502.79 g/mol. Its IUPAC name is tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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: tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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: 158340015
• Molecular Formula: C152H178F29N7O31S11
• Molecular Weight: 3502.79 g/mol
• Exact Mass: 3499.90
• IUPAC Name: tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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: CCOC(=O)CN(C)C(C)C(=O)OCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
• InChI: InChI=1S/C31H40NO4S.C29H34NO4S.C28H30NO4S.C24H26F2NOS.3C12H17F6NO5S2.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;1-4-33-28(31)22-30(3)23(2)29(32)34-21-11-12-24-17-19-27(20-18-24)35(25-13-7-5-8-14-25)26-15-9-6-10-16-26;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;3*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;5-10,13-20,23H,4,11-12,21-22H2,1-3H3;2-7,10-17,26H,8-9,18-21H2,1H3;4-15H,3,16-18H2,1-2H3;3*8-9H,1-7H2,(H,22,23,24);(H,14,15,16)/q4*+1;;;;/p-4
• InChIKey: GRAUEQLVLCXQHO-UHFFFAOYSA-J
• XLogP: 29.18
• TPSA: 513.09 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 64
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3502.79
LogP ≤ 5	29.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

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 tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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 tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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 158340015) is tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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 tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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 tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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 CCOC(=O)CN(C)C(C)C(=O)OCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.

What is the InChIKey of tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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 GRAUEQLVLCXQHO-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H40NO4S.C29H34NO4S.C28H30NO4S.C24H26F2NOS.3C12H17F6NO5S2.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;1-4-33-28(31)22-30(3)23(2)29(32)34-21-11-12-24-17-19-27(20-18-24)35(25-13-7-5-8-14-25)26-15-9-6-10-16-26;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;3*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;5-10,13-20,23H,4,11-12,21-22H2,1-3H3;2-7,10-17,26H,8-9,18-21H2,1H3;4-15H,3,16-18H2,1-2H3;3*8-9H,1-7H2,(H,22,23,24);(H,14,15,16)/q4*+1;;;;/p-4.

What are the key properties of tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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?

tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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 3502.79 g/mol, XLogP of 29.18, 64 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tris(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-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]propyl]phenyl]-diphenylsulfanium;[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 158340015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).