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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium

C125H154F18N6O28S9 — CID 161270362

IUPACtris(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-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
SMILESCCOC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)CC.COC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.COCC(C)N(CC(=O)OC)CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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
InChIInChI=1S/C30H36NO5S.C30H36NO4S.C29H34NO4S.3C12H17F6NO5S2/c1-23(21-36-30(33)20-31(19-29(32)35-4)24(2)22-34-3)25-15-17-28(18-16-25)37(26-11-7-5-8-12-26)27-13-9-6-10-14-27;1-4-24(3)31(22-29(32)34-5-2)23-30(33)35-21-20-25-16-18-28(19-17-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-22(2)30(19-28(31)33-4)20-29(32)34-21-23(3)24-15-17-27(18-16-24)35(25-11-7-5-8-12-25)26-13-9-6-10-14-26;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/h5-18,23-24H,19-22H2,1-4H3;6-19,24H,4-5,20-23H2,1-3H3;5-18,22-23H,19-21H2,1-4H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
InChIKeyVDSQIVYDAJDCOW-UHFFFAOYSA-K
MW2819.19 g/mol
LogP22.37
Rot. Bonds52

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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium (PubChem CID 161270362) has the molecular formula C125H154F18N6O28S9 and a molecular weight of 2819.19 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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Nametris(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-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
PubChem CID161270362
Molecular FormulaC125H154F18N6O28S9
Molecular Weight2819.19 g/mol
Exact Mass2816.80
IUPAC Nametris(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-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
SMILESCCOC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)CC.COC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.COCC(C)N(CC(=O)OC)CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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
InChIInChI=1S/C30H36NO5S.C30H36NO4S.C29H34NO4S.3C12H17F6NO5S2/c1-23(21-36-30(33)20-31(19-29(32)35-4)24(2)22-34-3)25-15-17-28(18-16-25)37(26-11-7-5-8-12-26)27-13-9-6-10-14-27;1-4-24(3)31(22-29(32)34-5-2)23-30(33)35-21-20-25-16-18-28(19-17-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-22(2)30(19-28(31)33-4)20-29(32)34-21-23(3)24-15-17-27(18-16-24)35(25-11-7-5-8-12-25)26-13-9-6-10-14-26;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/h5-18,23-24H,19-22H2,1-4H3;6-19,24H,4-5,20-23H2,1-3H3;5-18,22-23H,19-21H2,1-4H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
InChIKeyVDSQIVYDAJDCOW-UHFFFAOYSA-K
XLogP22.37
TPSA460.49 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds52
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002819.19
LogP ≤ 522.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

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'}

Analyze 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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium (CID 161270362) 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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium is CCOC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)CC.COC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.COCC(C)N(CC(=O)OC)CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium?
The InChIKey is VDSQIVYDAJDCOW-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H36NO5S.C30H36NO4S.C29H34NO4S.3C12H17F6NO5S2/c1-23(21-36-30(33)20-31(19-29(32)35-4)24(2)22-34-3)25-15-17-28(18-16-25)37(26-11-7-5-8-12-26)27-13-9-6-10-14-27;1-4-24(3)31(22-29(32)34-5-2)23-30(33)35-21-20-25-16-18-28(19-17-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-22(2)30(19-28(31)33-4)20-29(32)34-21-23(3)24-15-17-27(18-16-24)35(25-11-7-5-8-12-25)26-13-9-6-10-14-26;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/h5-18,23-24H,19-22H2,1-4H3;6-19,24H,4-5,20-23H2,1-3H3;5-18,22-23H,19-21H2,1-4H3;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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium has a molecular weight of 2819.19 g/mol, XLogP of 22.37, 52 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-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 161270362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).