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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)azanide;piperidine-4-carboxylate;triphenylsulfanium

C117H169F9N11O14S9- — CID 160705176

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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)azanide;piperidine-4-carboxylate;triphenylsulfanium (PubChem CID 160705176) has the molecular formula C117H169F9N11O14S9- and a molecular weight of 2413.29 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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)azanide;piperidine-4-carboxylate;triphenylsulfanium.

Molecular Properties

• Compound Name: 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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)azanide;piperidine-4-carboxylate;triphenylsulfanium
• PubChem CID: 160705176
• Molecular Formula: C117H169F9N11O14S9-
• Molecular Weight: 2413.29 g/mol
• Exact Mass: 2411.02
• IUPAC Name: 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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)azanide;piperidine-4-carboxylate;triphenylsulfanium
• SMILES: CC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCS(=O)(=O)[N-]S(=O)(=O)CN1CCCCC1.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
• InChI: InChI=1S/2C18H23OS.C18H15S.C16H26N3O2S.C14H21S.C12H26N3.C8H17N2O4S2.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;1-2-15(11,12)9-16(13,14)8-10-6-4-3-5-7-10;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;2-8H2,1H3;3H2,1-2H3;5,7H,1-4H2,(H,8,9)/q3*+1;-1;+1;3*-1;/p-1
• InChIKey: RRDAYEHSGDQXPD-UHFFFAOYSA-M
• XLogP: 23.41
• TPSA: 317.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2413.29
LogP ≤ 5	23.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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'}

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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)azanide;piperidine-4-carboxylate;triphenylsulfanium (CID 160705176) 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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)azanide;piperidine-4-carboxylate;triphenylsulfanium is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCS(=O)(=O)[N-]S(=O)(=O)CN1CCCCC1.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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)azanide;piperidine-4-carboxylate;triphenylsulfanium?

The InChIKey is RRDAYEHSGDQXPD-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H23OS.C18H15S.C16H26N3O2S.C14H21S.C12H26N3.C8H17N2O4S2.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;1-2-15(11,12)9-16(13,14)8-10-6-4-3-5-7-10;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;2-8H2,1H3;3H2,1-2H3;5,7H,1-4H2,(H,8,9)/q3*+1;-1;+1;3*-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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)azanide;piperidine-4-carboxylate;triphenylsulfanium has a molecular weight of 2413.29 g/mol, XLogP of 23.41, 42 rotatable bonds, 1 hydrogen bond donors, and 20 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;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)azanide;piperidine-4-carboxylate;triphenylsulfanium is sourced from PubChem (CID 160705176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).