1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate

C216H307F3N19O11S10+5 — CID 158537987

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate (PubChem CID 158537987) has the molecular formula C216H307F3N19O11S10+5 and a molecular weight of 3723.62 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate.

Molecular Properties

• Compound Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate
• PubChem CID: 158537987
• Molecular Formula: C216H307F3N19O11S10+5
• Molecular Weight: 3723.62 g/mol
• Exact Mass: 3720.12
• IUPAC Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate
• SMILES: CC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCCN1CCN(C)CC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCNCCCCCN1CCC(N2CCCCC2)CC1.CCNCCCCCN1CCN(C)CC1.CCNCCCCCN1CCN(c2ccccc2)CC1.CCNCCCCS(=O)(=O)N1CCN(c2ccccc2)CC1.C[S+](c1ccccc1)c1ccccc1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=C([O-])C1CCNCC1.O=S(=O)([O-])C1CCNCC1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.[O-]/C(=N\CC(F)(F)F)c1ccccc1.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27OS.C18H12OS.C18H23OS.C17H35N3.C17H29N3.C16H27N3O2S.C14H11S.C14H21S.2C13H16NS.C13H13S.C12H27N3.C10H22N2.C9H8F3NO.C6H11NO2.C5H11NO3S/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-18-11-5-3-6-12-19-15-9-17(10-16-19)20-13-7-4-8-14-20;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-17-10-6-7-15-22(20,21)19-13-11-18(12-14-19)16-8-4-3-5-9-16;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;2*1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-13-7-5-4-6-8-15-11-9-14(2)10-12-15;1-3-4-5-6-12-9-7-11(2)8-10-12;10-9(11,12)6-13-8(14)7-4-2-1-3-5-7;8-6(9)5-1-3-7-4-2-5;7-10(8,9)5-1-3-6-4-2-5/h4-5,10-13,17H,1-3,6-9,14-16H2;1-12H;4-5,8-11H,2-3,6-7,12-14H2,1H3;17-18H,2-16H2,1H3;3,5-6,9-10,18H,2,4,7-8,11-16H2,1H3;3-5,8-9,17H,2,6-7,10-15H2,1H3;1-11H;6-9H,4-5,10-11H2,1-3H3;2*2-3,6-7,10H,4-5,8-9H2,1H3;2-11H,1H3;13H,3-12H2,1-2H3;3-10H2,1-2H3;1-5H,6H2,(H,13,14);5,7H,1-4H2,(H,8,9);5-6H,1-4H2,(H,7,8,9)/q+1;;+1;;;;5*+1;;;;;/p-2
• InChIKey: HOEFTESEHCJUMR-UHFFFAOYSA-L
• XLogP: 42.03
• TPSA: 320.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 55
• Heavy Atoms: 259
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3723.62
LogP ≤ 5	42.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate (CID 158537987) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate.

What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate?

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCCN1CCN(C)CC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCNCCCCCN1CCC(N2CCCCC2)CC1.CCNCCCCCN1CCN(C)CC1.CCNCCCCCN1CCN(c2ccccc2)CC1.CCNCCCCS(=O)(=O)N1CCN(c2ccccc2)CC1.C[S+](c1ccccc1)c1ccccc1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=C([O-])C1CCNCC1.O=S(=O)([O-])C1CCNCC1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.[O-]/C(=N\CC(F)(F)F)c1ccccc1.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate?

The InChIKey is HOEFTESEHCJUMR-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27OS.C18H12OS.C18H23OS.C17H35N3.C17H29N3.C16H27N3O2S.C14H11S.C14H21S.2C13H16NS.C13H13S.C12H27N3.C10H22N2.C9H8F3NO.C6H11NO2.C5H11NO3S/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-18-11-5-3-6-12-19-15-9-17(10-16-19)20-13-7-4-8-14-20;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-17-10-6-7-15-22(20,21)19-13-11-18(12-14-19)16-8-4-3-5-9-16;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;2*1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-13-7-5-4-6-8-15-11-9-14(2)10-12-15;1-3-4-5-6-12-9-7-11(2)8-10-12;10-9(11,12)6-13-8(14)7-4-2-1-3-5-7;8-6(9)5-1-3-7-4-2-5;7-10(8,9)5-1-3-6-4-2-5/h4-5,10-13,17H,1-3,6-9,14-16H2;1-12H;4-5,8-11H,2-3,6-7,12-14H2,1H3;17-18H,2-16H2,1H3;3,5-6,9-10,18H,2,4,7-8,11-16H2,1H3;3-5,8-9,17H,2,6-7,10-15H2,1H3;1-11H;6-9H,4-5,10-11H2,1-3H3;2*2-3,6-7,10H,4-5,8-9H2,1H3;2-11H,1H3;13H,3-12H2,1-2H3;3-10H2,1-2H3;1-5H,6H2,(H,13,14);5,7H,1-4H2,(H,8,9);5-6H,1-4H2,(H,7,8,9)/q+1;;+1;;;;5*+1;;;;;/p-2.

What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate?

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate has a molecular weight of 3723.62 g/mol, XLogP of 42.03, 55 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;N-ethyl-4-(4-phenylpiperazin-1-yl)sulfonylbutan-1-amine;N-ethyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-amine;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;piperidine-4-sulfonate;N-(2,2,2-trifluoroethyl)benzenecarboximidate is sourced from PubChem (CID 158537987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).