bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C135H200IN10O4S4+5 — CID 159229991

About bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 159229991) has the molecular formula C135H200IN10O4S4+5 and a molecular weight of 2282.32 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);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

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);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
• PubChem CID: 159229991
• Molecular Formula: C135H200IN10O4S4+5
• Molecular Weight: 2282.32 g/mol
• Exact Mass: 2280.37
• IUPAC Name: bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
• SMILES: CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.COc1ccc(N2CCCCC2)cc1.COc1ccc(N2CCCCC2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1
• InChI: InChI=1S/C22H30I.C18H23OS.2C13H16NS.2C12H17NO.C12H15OS.3C11H22N2/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;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;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13/h9-16H,7-8H2,1-6H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;2*2-3,6-7,10H,4-5,8-9H2,1H3;2*5-8H,2-4,9-10H2,1H3;1-3,6-7H,4-5,8-10H2;3*11H,2-10H2,1H3/q4*+1;;;+1
• InChIKey: KSTWFEXBRQVFBA-UHFFFAOYSA-N
• XLogP: 26.23
• TPSA: 80.54 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2282.32
LogP ≤ 5	26.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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'}

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);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?

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);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 159229991) is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

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);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?

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);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.COc1ccc(N2CCCCC2)cc1.COc1ccc(N2CCCCC2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1.

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);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?

The InChIKey is KSTWFEXBRQVFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30I.C18H23OS.2C13H16NS.2C12H17NO.C12H15OS.3C11H22N2/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;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;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13/h9-16H,7-8H2,1-6H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;2*2-3,6-7,10H,4-5,8-9H2,1H3;2*5-8H,2-4,9-10H2,1H3;1-3,6-7H,4-5,8-10H2;3*11H,2-10H2,1H3/q4*+1;;;+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);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 2282.32 g/mol, XLogP of 26.23, 23 rotatable bonds, 0 hydrogen bond donors, and 14 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);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 159229991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).