bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide

C207H308BrIN16O6S7+8 — CID 159932026

About bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide (PubChem CID 159932026) has the molecular formula C207H308BrIN16O6S7+8 and a molecular weight of 3548.12 g/mol. Its IUPAC name is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide.

Molecular Properties

• Compound Name: bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide
• PubChem CID: 159932026
• Molecular Formula: C207H308BrIN16O6S7+8
• Molecular Weight: 3548.12 g/mol
• Exact Mass: 3544.05
• IUPAC Name: bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide
• SMILES: CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC([N+](C)(C)C)CC1.COc1ccc(N2CCCCC2)cc1.COc1ccc(N2CCCCC2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.[Br-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H30I.C18H23OS.C18H15S.2C13H16NS.2C12H17NO.3C12H15OS.4C11H22N2.C10H20N2.C9H21N2.BrH/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;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;2*1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;2*1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;3*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;4*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-11-8-4-10(5-9-11)12-6-2-3-7-12;1-10-7-5-9(6-8-10)11(2,3)4;/h9-16H,7-8H2,1-6H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;2*2-3,6-7,10H,4-5,8-9H2,1H3;2*5-8H,2-4,9-10H2,1H3;3*1-3,6-7H,4-5,8-10H2;4*11H,2-10H2,1H3;10H,2-9H2,1H3;9H,5-8H2,1-4H3;1H/q5*+1;;;3*+1;;;;;;+1;/p-1
• InChIKey: FHLBYDLWHDKNMH-UHFFFAOYSA-M
• XLogP: 36.11
• TPSA: 130.88 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3548.12
LogP ≤ 5	36.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide?

The IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide (CID 159932026) is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide.

What is the SMILES notation for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide?

The canonical SMILES for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide is CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC([N+](C)(C)C)CC1.COc1ccc(N2CCCCC2)cc1.COc1ccc(N2CCCCC2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.[Br-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide?

The InChIKey is FHLBYDLWHDKNMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30I.C18H23OS.C18H15S.2C13H16NS.2C12H17NO.3C12H15OS.4C11H22N2.C10H20N2.C9H21N2.BrH/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;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;2*1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;2*1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;3*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;4*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-11-8-4-10(5-9-11)12-6-2-3-7-12;1-10-7-5-9(6-8-10)11(2,3)4;/h9-16H,7-8H2,1-6H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;2*2-3,6-7,10H,4-5,8-9H2,1H3;2*5-8H,2-4,9-10H2,1H3;3*1-3,6-7H,4-5,8-10H2;4*11H,2-10H2,1H3;10H,2-9H2,1H3;9H,5-8H2,1-4H3;1H/q5*+1;;;3*+1;;;;;;+1;/p-1.

What are the key properties of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide?

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide has a molecular weight of 3548.12 g/mol, XLogP of 36.11, 35 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide is sourced from PubChem (CID 159932026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).