bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium

C121H145F16N5O16S6 — CID 164949780

IUPACbis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium
SMILESCN(C)CCC(CCN(C)C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccc(OCCN3CCCCC3)cc2)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C32H41N2O2S.C27H35N2S.C21H22NOS.2C14H17F5O5S.C13H16F6O3S/c1-4-10-30(11-5-1)37(31-16-12-28(13-17-31)35-26-24-33-20-6-2-7-21-33)32-18-14-29(15-19-32)36-27-25-34-22-8-3-9-23-34;1-28(2)21-19-24(20-22-29(3)4)23-15-17-27(18-16-23)30(25-11-7-5-8-12-25)26-13-9-6-10-14-26;1-22(2)17-23-18-13-15-21(16-14-18)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20;2*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;14-11(15,12(16,17)13(18,19)23(20,21)22)10-4-7-1-8(5-10)3-9(2-7)6-10/h1,4-5,10-19H,2-3,6-9,20-27H2;5-18,24H,19-22H2,1-4H3;3-16H,17H2,1-2H3;2*7-10H,1-6H2,(H,21,22,23);7-9H,1-6H2,(H,20,21,22)/q3*+1;;;/p-3
InChIKeyAJECZODENQIZFE-UHFFFAOYSA-K
MW2421.88 g/mol
LogP26.20
Rot. Bonds39

About bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium

bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium (PubChem CID 164949780) has the molecular formula C121H145F16N5O16S6 and a molecular weight of 2421.88 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium.

Molecular Properties

Compound Namebis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium
PubChem CID164949780
Molecular FormulaC121H145F16N5O16S6
Molecular Weight2421.88 g/mol
Exact Mass2419.88
IUPAC Namebis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium
SMILESCN(C)CCC(CCN(C)C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccc(OCCN3CCCCC3)cc2)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C32H41N2O2S.C27H35N2S.C21H22NOS.2C14H17F5O5S.C13H16F6O3S/c1-4-10-30(11-5-1)37(31-16-12-28(13-17-31)35-26-24-33-20-6-2-7-21-33)32-18-14-29(15-19-32)36-27-25-34-22-8-3-9-23-34;1-28(2)21-19-24(20-22-29(3)4)23-15-17-27(18-16-23)30(25-11-7-5-8-12-25)26-13-9-6-10-14-26;1-22(2)17-23-18-13-15-21(16-14-18)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20;2*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;14-11(15,12(16,17)13(18,19)23(20,21)22)10-4-7-1-8(5-10)3-9(2-7)6-10/h1,4-5,10-19H,2-3,6-9,20-27H2;5-18,24H,19-22H2,1-4H3;3-16H,17H2,1-2H3;2*7-10H,1-6H2,(H,21,22,23);7-9H,1-6H2,(H,20,21,22)/q3*+1;;;/p-3
InChIKeyAJECZODENQIZFE-UHFFFAOYSA-K
XLogP26.20
TPSA268.09 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds39
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002421.88
LogP ≤ 526.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium?
The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium (CID 164949780) is bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium.
What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium?
The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium is CN(C)CCC(CCN(C)C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccc(OCCN3CCCCC3)cc2)c2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium?
The InChIKey is AJECZODENQIZFE-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H41N2O2S.C27H35N2S.C21H22NOS.2C14H17F5O5S.C13H16F6O3S/c1-4-10-30(11-5-1)37(31-16-12-28(13-17-31)35-26-24-33-20-6-2-7-21-33)32-18-14-29(15-19-32)36-27-25-34-22-8-3-9-23-34;1-28(2)21-19-24(20-22-29(3)4)23-15-17-27(18-16-23)30(25-11-7-5-8-12-25)26-13-9-6-10-14-26;1-22(2)17-23-18-13-15-21(16-14-18)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20;2*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;14-11(15,12(16,17)13(18,19)23(20,21)22)10-4-7-1-8(5-10)3-9(2-7)6-10/h1,4-5,10-19H,2-3,6-9,20-27H2;5-18,24H,19-22H2,1-4H3;3-16H,17H2,1-2H3;2*7-10H,1-6H2,(H,21,22,23);7-9H,1-6H2,(H,20,21,22)/q3*+1;;;/p-3.
What are the key properties of bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium?
bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium has a molecular weight of 2421.88 g/mol, XLogP of 26.20, 39 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium is sourced from PubChem (CID 164949780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).