tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium

C166H204F24N8O37S12 — CID 159557554

About tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium

tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium (PubChem CID 159557554) has the molecular formula C166H204F24N8O37S12 and a molecular weight of 3744.23 g/mol. Its IUPAC name is tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium
• PubChem CID: 159557554
• Molecular Formula: C166H204F24N8O37S12
• Molecular Weight: 3744.23 g/mol
• Exact Mass: 3741.06
• IUPAC Name: tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium
• SMILES: CCC(C)N(CC(=O)OC)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)(C)C.CCOC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.CCOC(=O)CN(CC(=O)OCCc1ccc([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.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
• InChI: InChI=1S/C30H36NO5S.C30H36NO4S.2C29H34NO4S.4C12H17F6NO5S2/c1-4-35-29(32)21-31(24(2)23-34-3)22-30(33)36-20-19-25-15-17-28(18-16-25)37(26-11-7-5-8-12-26)27-13-9-6-10-14-27;1-5-34-28(32)22-31(30(2,3)4)23-29(33)35-21-20-24-16-18-27(19-17-24)36(25-12-8-6-9-13-25)26-14-10-7-11-15-26;1-4-23(2)30(21-28(31)33-3)22-29(32)34-20-19-24-15-17-27(18-16-24)35(25-11-7-5-8-12-25)26-13-9-6-10-14-26;1-4-33-28(31)21-30(23(2)3)22-29(32)34-20-19-24-15-17-27(18-16-24)35(25-11-7-5-8-12-25)26-13-9-6-10-14-26;4*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/h5-18,24H,4,19-23H2,1-3H3;6-19H,5,20-23H2,1-4H3;2*5-18,23H,4,19-22H2,1-3H3;4*8-9H,1-7H2,(H,22,23,24)/q4*+1;;;;/p-4
• InChIKey: MGENKGFJEMYPCM-UHFFFAOYSA-J
• XLogP: 29.36
• TPSA: 610.91 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 69
• Heavy Atoms: 247
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3744.23
LogP ≤ 5	29.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

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 tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium?

The IUPAC name of tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium (CID 159557554) is tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium.

What is the SMILES notation for tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium?

The canonical SMILES for tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium is CCC(C)N(CC(=O)OC)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)(C)C.CCOC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.CCOC(=O)CN(CC(=O)OCCc1ccc([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.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.

What is the InChIKey of tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium?

The InChIKey is MGENKGFJEMYPCM-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H36NO5S.C30H36NO4S.2C29H34NO4S.4C12H17F6NO5S2/c1-4-35-29(32)21-31(24(2)23-34-3)22-30(33)36-20-19-25-15-17-28(18-16-25)37(26-11-7-5-8-12-26)27-13-9-6-10-14-27;1-5-34-28(32)22-31(30(2,3)4)23-29(33)35-21-20-24-16-18-27(19-17-24)36(25-12-8-6-9-13-25)26-14-10-7-11-15-26;1-4-23(2)30(21-28(31)33-3)22-29(32)34-20-19-24-15-17-27(18-16-24)35(25-11-7-5-8-12-25)26-13-9-6-10-14-26;1-4-33-28(31)21-30(23(2)3)22-29(32)34-20-19-24-15-17-27(18-16-24)35(25-11-7-5-8-12-25)26-13-9-6-10-14-26;4*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/h5-18,24H,4,19-23H2,1-3H3;6-19H,5,20-23H2,1-4H3;2*5-18,23H,4,19-22H2,1-3H3;4*8-9H,1-7H2,(H,22,23,24)/q4*+1;;;;/p-4.

What are the key properties of tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium?

tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium has a molecular weight of 3744.23 g/mol, XLogP of 29.36, 69 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 159557554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).