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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate

C103H114F21N5O21S8 — CID 165045250

IUPACbis(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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate
SMILESCC(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)N(C)C1CCOC1=O.CN(CC(=O)OCCc1ccc([S+]2CCCC2)c2ccccc12)C1CCCC1=O.CN(CC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.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
InChIInChI=1S/C26H28NO2S.C25H24NO3S.C24H30NO3S.2C12H17F6NO5S2.C4HF9O3S/c1-20(27(2)25-17-18-29-26(25)28)19-21-13-15-24(16-14-21)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-26(23-16-17-29-25(23)28)18-24(27)19-12-14-22(15-13-19)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-25(21-9-6-10-22(21)26)17-24(27)28-14-13-18-11-12-23(29-15-4-5-16-29)20-8-3-2-7-19(18)20;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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-16,20,25H,17-19H2,1-2H3;2-15,23H,16-18H2,1H3;2-3,7-8,11-12,21H,4-6,9-10,13-17H2,1H3;2*8-9H,1-7H2,(H,22,23,24);(H,14,15,16)/q3*+1;;;/p-3
InChIKeyOUHRUHPWAYTLAH-UHFFFAOYSA-K
MW2413.55 g/mol
LogP19.27
Rot. Bonds34

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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate

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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate (PubChem CID 165045250) has the molecular formula C103H114F21N5O21S8 and a molecular weight of 2413.55 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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate.

Molecular Properties

Compound Namebis(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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate
PubChem CID165045250
Molecular FormulaC103H114F21N5O21S8
Molecular Weight2413.55 g/mol
Exact Mass2411.54
IUPAC Namebis(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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate
SMILESCC(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)N(C)C1CCOC1=O.CN(CC(=O)OCCc1ccc([S+]2CCCC2)c2ccccc12)C1CCCC1=O.CN(CC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.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
InChIInChI=1S/C26H28NO2S.C25H24NO3S.C24H30NO3S.2C12H17F6NO5S2.C4HF9O3S/c1-20(27(2)25-17-18-29-26(25)28)19-21-13-15-24(16-14-21)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-26(23-16-17-29-25(23)28)18-24(27)19-12-14-22(15-13-19)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-25(21-9-6-10-22(21)26)17-24(27)28-14-13-18-11-12-23(29-15-4-5-16-29)20-8-3-2-7-19(18)20;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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-16,20,25H,17-19H2,1-2H3;2-15,23H,16-18H2,1H3;2-3,7-8,11-12,21H,4-6,9-10,13-17H2,1H3;2*8-9H,1-7H2,(H,22,23,24);(H,14,15,16)/q3*+1;;;/p-3
InChIKeyOUHRUHPWAYTLAH-UHFFFAOYSA-K
XLogP19.27
TPSA369.12 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms158
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002413.55
LogP ≤ 519.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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 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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate with MolForge

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Related Compounds

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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate?
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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate (CID 165045250) 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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate.
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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate?
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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate is CC(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)N(C)C1CCOC1=O.CN(CC(=O)OCCc1ccc([S+]2CCCC2)c2ccccc12)C1CCCC1=O.CN(CC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.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.
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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate?
The InChIKey is OUHRUHPWAYTLAH-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H28NO2S.C25H24NO3S.C24H30NO3S.2C12H17F6NO5S2.C4HF9O3S/c1-20(27(2)25-17-18-29-26(25)28)19-21-13-15-24(16-14-21)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-26(23-16-17-29-25(23)28)18-24(27)19-12-14-22(15-13-19)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-25(21-9-6-10-22(21)26)17-24(27)28-14-13-18-11-12-23(29-15-4-5-16-29)20-8-3-2-7-19(18)20;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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-16,20,25H,17-19H2,1-2H3;2-15,23H,16-18H2,1H3;2-3,7-8,11-12,21H,4-6,9-10,13-17H2,1H3;2*8-9H,1-7H2,(H,22,23,24);(H,14,15,16)/q3*+1;;;/p-3.
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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate?
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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate has a molecular weight of 2413.55 g/mol, XLogP of 19.27, 34 rotatable bonds, 0 hydrogen bond donors, and 24 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-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate is sourced from PubChem (CID 165045250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).