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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium

C82H100F12N4O18S6 — CID 160850181

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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium

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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium (PubChem CID 160850181) has the molecular formula C82H100F12N4O18S6 and a molecular weight of 1850.09 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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium.

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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium
• PubChem CID: 160850181
• Molecular Formula: C82H100F12N4O18S6
• Molecular Weight: 1850.09 g/mol
• Exact Mass: 1848.52
• 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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium
• SMILES: CCC(C)N(CC(=O)OC)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)(C)C.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/2C29H34NO4S.2C12H17F6NO5S2/c1-29(2,3)30(21-27(31)33-4)22-28(32)34-20-19-23-15-17-26(18-16-23)35(24-11-7-5-8-12-24)25-13-9-6-10-14-25;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;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/h5-18H,19-22H2,1-4H3;5-18,23H,4,19-22H2,1-3H3;2*8-9H,1-7H2,(H,22,23,24)/q2*+1;;/p-2
• InChIKey: SJDSYLULBDYQSR-UHFFFAOYSA-L
• XLogP: 14.67
• TPSA: 300.84 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.09
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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 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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium?

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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium (CID 160850181) 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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium.

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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium?

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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium is CCC(C)N(CC(=O)OC)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)(C)C.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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium?

The InChIKey is SJDSYLULBDYQSR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H34NO4S.2C12H17F6NO5S2/c1-29(2,3)30(21-27(31)33-4)22-28(32)34-20-19-23-15-17-26(18-16-23)35(24-11-7-5-8-12-24)25-13-9-6-10-14-25;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;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/h5-18H,19-22H2,1-4H3;5-18,23H,4,19-22H2,1-3H3;2*8-9H,1-7H2,(H,22,23,24)/q2*+1;;/p-2.

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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium?

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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium has a molecular weight of 1850.09 g/mol, XLogP of 14.67, 32 rotatable bonds, 0 hydrogen bond donors, and 20 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-[2-[2-[butan-2-yl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[tert-butyl-(2-methoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 160850181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).