bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium

C109H152F9N9O10S7 — CID 158093351

IUPACbis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCS(=O)(=O)N1CCN(c2ccccc2)CC1.CN(C)CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C1CCNCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H23OS.C18H15S.C16H26N3O2S.C14H21S.C12H26N3.C7H8F9N2O4S2.C6H11NO2/c2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-17-10-6-7-15-22(20,21)19-13-11-18(12-14-19)16-8-4-3-5-9-16;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-3-13-7-5-4-6-8-15-11-9-14(2)10-12-15;1-18(2)3-23(19,20)17-24(21,22)7(15,16)5(10,11)4(8,9)6(12,13)14;8-6(9)5-1-3-7-4-2-5/h2*4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;3-5,8-9H,2,6-7,10-15H2,1H3;6-9H,4-5,10-11H2,1-3H3;3-12H2,1-2H3;3H2,1-2H3;5,7H,1-4H2,(H,8,9)/q3*+1;-1;+1;2*-1;/p-1
InChIKeyFOJJCVSXAOTHRF-UHFFFAOYSA-M
MW2143.92 g/mol
LogP22.93
Rot. Bonds37

About bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium

bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium (PubChem CID 158093351) has the molecular formula C109H152F9N9O10S7 and a molecular weight of 2143.92 g/mol. Its IUPAC name is bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Namebis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium
PubChem CID158093351
Molecular FormulaC109H152F9N9O10S7
Molecular Weight2143.92 g/mol
Exact Mass2141.96
IUPAC Namebis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCS(=O)(=O)N1CCN(c2ccccc2)CC1.CN(C)CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C1CCNCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H23OS.C18H15S.C16H26N3O2S.C14H21S.C12H26N3.C7H8F9N2O4S2.C6H11NO2/c2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-17-10-6-7-15-22(20,21)19-13-11-18(12-14-19)16-8-4-3-5-9-16;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-3-13-7-5-4-6-8-15-11-9-14(2)10-12-15;1-18(2)3-23(19,20)17-24(21,22)7(15,16)5(10,11)4(8,9)6(12,13)14;8-6(9)5-1-3-7-4-2-5/h2*4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;3-5,8-9H,2,6-7,10-15H2,1H3;6-9H,4-5,10-11H2,1-3H3;3-12H2,1-2H3;3H2,1-2H3;5,7H,1-4H2,(H,8,9)/q3*+1;-1;+1;2*-1;/p-1
InChIKeyFOJJCVSXAOTHRF-UHFFFAOYSA-M
XLogP22.93
TPSA231.54 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002143.92
LogP ≤ 522.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium?
The IUPAC name of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium (CID 158093351) is bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium.
What is the SMILES notation for bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium?
The canonical SMILES for bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCS(=O)(=O)N1CCN(c2ccccc2)CC1.CN(C)CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C1CCNCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium?
The InChIKey is FOJJCVSXAOTHRF-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H23OS.C18H15S.C16H26N3O2S.C14H21S.C12H26N3.C7H8F9N2O4S2.C6H11NO2/c2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-17-10-6-7-15-22(20,21)19-13-11-18(12-14-19)16-8-4-3-5-9-16;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-3-13-7-5-4-6-8-15-11-9-14(2)10-12-15;1-18(2)3-23(19,20)17-24(21,22)7(15,16)5(10,11)4(8,9)6(12,13)14;8-6(9)5-1-3-7-4-2-5/h2*4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;3-5,8-9H,2,6-7,10-15H2,1H3;6-9H,4-5,10-11H2,1-3H3;3-12H2,1-2H3;3H2,1-2H3;5,7H,1-4H2,(H,8,9)/q3*+1;-1;+1;2*-1;/p-1.
What are the key properties of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium?
bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium has a molecular weight of 2143.92 g/mol, XLogP of 22.93, 37 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;(dimethylamino)methylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;piperidine-4-carboxylate;triphenylsulfanium is sourced from PubChem (CID 158093351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).