bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium

C139H210IN12O2S4+5 — CID 160990158

About bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium (PubChem CID 160990158) has the molecular formula C139H210IN12O2S4+5 and a molecular weight of 2336.46 g/mol. Its IUPAC name is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium.

Molecular Properties

• Compound Name: bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium
• PubChem CID: 160990158
• Molecular Formula: C139H210IN12O2S4+5
• Molecular Weight: 2336.46 g/mol
• Exact Mass: 2334.46
• IUPAC Name: bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium
• 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.CN1CCC(N2CCCCC2)CC1.CON1CCC(N2CCCCC2)CC1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H30I.C18H23OS.C18H15S.2C13H16NS.C11H22N2O.4C11H22N2/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;1-14-13-9-5-11(6-10-13)12-7-3-2-4-8-12;4*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;1-15H;2*2-3,6-7,10H,4-5,8-9H2,1H3;11H,2-10H2,1H3;4*11H,2-10H2,1H3/q5*+1
• InChIKey: TUMZVYGYOHIFHI-UHFFFAOYSA-N
• XLogP: 26.42
• TPSA: 60.72 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2336.46
LogP ≤ 5	26.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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': '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;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium?

The IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium (CID 160990158) is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium.

What is the SMILES notation for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium?

The canonical SMILES for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium 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.CN1CCC(N2CCCCC2)CC1.CON1CCC(N2CCCCC2)CC1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.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;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium?

The InChIKey is TUMZVYGYOHIFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30I.C18H23OS.C18H15S.2C13H16NS.C11H22N2O.4C11H22N2/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;1-14-13-9-5-11(6-10-13)12-7-3-2-4-8-12;4*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;1-15H;2*2-3,6-7,10H,4-5,8-9H2,1H3;11H,2-10H2,1H3;4*11H,2-10H2,1H3/q5*+1;;;;;.

What are the key properties of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium?

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium has a molecular weight of 2336.46 g/mol, XLogP of 26.42, 22 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;1-methoxy-4-piperidin-1-ylpiperidine;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium is sourced from PubChem (CID 160990158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).