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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium

C118H148F18N6O22S9 — CID 161333980

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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium
SMILESCCC(COC)N(CCOC)Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCN(Cc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(CC)COC.COC(=O)CN(CC(=O)OC)C(C)CCc1ccc([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/C28H32NO4S.C27H34NO2S.C27H34NOS.3C12H17F6NO5S2/c1-22(29(20-27(30)32-2)21-28(31)33-3)14-15-23-16-18-26(19-17-23)34(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-4-24(22-30-3)28(19-20-29-2)21-23-15-17-27(18-16-23)31(25-11-7-5-8-12-25)26-13-9-6-10-14-26;1-4-19-28(24(5-2)22-29-3)21-23-13-12-18-27(20-23)30(25-14-8-6-9-15-25)26-16-10-7-11-17-26;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/h4-13,16-19,22H,14-15,20-21H2,1-3H3;5-18,24H,4,19-22H2,1-3H3;6-18,20,24H,4-5,19,21-22H2,1-3H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
InChIKeyVLUCDQQWENSJPN-UHFFFAOYSA-K
MW2633.07 g/mol
LogP23.41
Rot. Bonds49

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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium (PubChem CID 161333980) has the molecular formula C118H148F18N6O22S9 and a molecular weight of 2633.07 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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium
PubChem CID161333980
Molecular FormulaC118H148F18N6O22S9
Molecular Weight2633.07 g/mol
Exact Mass2630.78
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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium
SMILESCCC(COC)N(CCOC)Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCN(Cc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(CC)COC.COC(=O)CN(CC(=O)OC)C(C)CCc1ccc([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/C28H32NO4S.C27H34NO2S.C27H34NOS.3C12H17F6NO5S2/c1-22(29(20-27(30)32-2)21-28(31)33-3)14-15-23-16-18-26(19-17-23)34(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-4-24(22-30-3)28(19-20-29-2)21-23-15-17-27(18-16-23)31(25-11-7-5-8-12-25)26-13-9-6-10-14-26;1-4-19-28(24(5-2)22-29-3)21-23-13-12-18-27(20-23)30(25-14-8-6-9-15-25)26-16-10-7-11-17-26;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/h4-13,16-19,22H,14-15,20-21H2,1-3H3;5-18,24H,4,19-22H2,1-3H3;6-18,20,24H,4-5,19,21-22H2,1-3H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
InChIKeyVLUCDQQWENSJPN-UHFFFAOYSA-K
XLogP23.41
TPSA373.75 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds49
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002633.07
LogP ≤ 523.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium with MolForge

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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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium (CID 161333980) 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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium is CCC(COC)N(CCOC)Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCN(Cc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(CC)COC.COC(=O)CN(CC(=O)OC)C(C)CCc1ccc([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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium?
The InChIKey is VLUCDQQWENSJPN-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H32NO4S.C27H34NO2S.C27H34NOS.3C12H17F6NO5S2/c1-22(29(20-27(30)32-2)21-28(31)33-3)14-15-23-16-18-26(19-17-23)34(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-4-24(22-30-3)28(19-20-29-2)21-23-15-17-27(18-16-23)31(25-11-7-5-8-12-25)26-13-9-6-10-14-26;1-4-19-28(24(5-2)22-29-3)21-23-13-12-18-27(20-23)30(25-14-8-6-9-15-25)26-16-10-7-11-17-26;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/h4-13,16-19,22H,14-15,20-21H2,1-3H3;5-18,24H,4,19-22H2,1-3H3;6-18,20,24H,4-5,19,21-22H2,1-3H3;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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium has a molecular weight of 2633.07 g/mol, XLogP of 23.41, 49 rotatable bonds, 0 hydrogen bond donors, and 25 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-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 161333980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).