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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium

C129H162F18N6O28S9 — CID 159869388

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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium

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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium (PubChem CID 159869388) has the molecular formula C129H162F18N6O28S9 and a molecular weight of 2875.30 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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium.

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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
• PubChem CID: 159869388
• Molecular Formula: C129H162F18N6O28S9
• Molecular Weight: 2875.30 g/mol
• Exact Mass: 2872.86
• 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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
• SMILES: CCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)(C)C.CCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)CC.CCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)COC.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/C31H38NO5S.2C31H38NO4S.3C12H17F6NO5S2/c1-5-36-30(33)20-32(25(3)23-35-4)21-31(34)37-22-24(2)26-16-18-29(19-17-26)38(27-12-8-6-9-13-27)28-14-10-7-11-15-28;1-6-35-29(33)21-32(31(3,4)5)22-30(34)36-23-24(2)25-17-19-28(20-18-25)37(26-13-9-7-10-14-26)27-15-11-8-12-16-27;1-5-25(4)32(21-30(33)35-6-2)22-31(34)36-23-24(3)26-17-19-29(20-18-26)37(27-13-9-7-10-14-27)28-15-11-8-12-16-28;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/h6-19,24-25H,5,20-23H2,1-4H3;7-20,24H,6,21-23H2,1-5H3;7-20,24-25H,5-6,21-23H2,1-4H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
• InChIKey: NSDIRYJJYFXAHC-UHFFFAOYSA-K
• XLogP: 24.10
• TPSA: 460.49 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 53
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2875.30
LogP ≤ 5	24.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium?

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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium (CID 159869388) 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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium.

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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium?

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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium is CCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)(C)C.CCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)CC.CCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)COC.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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium?

The InChIKey is NSDIRYJJYFXAHC-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H38NO5S.2C31H38NO4S.3C12H17F6NO5S2/c1-5-36-30(33)20-32(25(3)23-35-4)21-31(34)37-22-24(2)26-16-18-29(19-17-26)38(27-12-8-6-9-13-27)28-14-10-7-11-15-28;1-6-35-29(33)21-32(31(3,4)5)22-30(34)36-23-24(2)25-17-19-28(20-18-25)37(26-13-9-7-10-14-26)27-15-11-8-12-16-27;1-5-25(4)32(21-30(33)35-6-2)22-31(34)36-23-24(3)26-17-19-29(20-18-26)37(27-13-9-7-10-14-27)28-15-11-8-12-16-28;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/h6-19,24-25H,5,20-23H2,1-4H3;7-20,24H,6,21-23H2,1-5H3;7-20,24-25H,5-6,21-23H2,1-4H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3.

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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium?

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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium has a molecular weight of 2875.30 g/mol, XLogP of 24.10, 53 rotatable bonds, 0 hydrogen bond donors, and 31 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-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 159869388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).