bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium

C117H156IN5O10S3+4 — CID 161465418

About bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium (PubChem CID 161465418) has the molecular formula C117H156IN5O10S3+4 and a molecular weight of 2015.66 g/mol. Its IUPAC name is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium.

Molecular Properties

• Compound Name: bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium
• PubChem CID: 161465418
• Molecular Formula: C117H156IN5O10S3+4
• Molecular Weight: 2015.66 g/mol
• Exact Mass: 2014.00
• IUPAC Name: bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium
• SMILES: CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CN(CCO)CCO.CN1CCN(C)CC1.COc1ccc(N2CCCCC2)cc1.COc1ccc2c(c1)OCCOCCOCCOCCOCCO2.Cn1cc([S+]2CCCC2)c2ccccc21.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H25S.C22H30I.C18H15S.C17H26O7.C13H16NS.C12H17NO.C6H14N2.C5H13NO2/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-15-2-3-16-17(14-15)24-13-11-22-9-7-20-5-4-19-6-8-21-10-12-23-16;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;1-7-3-5-8(2)6-4-7;1-6(2-4-7)3-5-8/h2-3,6-9,12-20H,1,4-5,10-11H2;9-16H,7-8H2,1-6H3;1-15H;2-3,14H,4-13H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;3-6H2,1-2H3;7-8H,2-5H2,1H3/q3*+1;;+1
• InChIKey: WCJBHXPADZOAPU-UHFFFAOYSA-N
• XLogP: 20.74
• TPSA: 132.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.66
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium?

The IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium (CID 161465418) is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium.

What is the SMILES notation for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium?

The canonical SMILES for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium is CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CN(CCO)CCO.CN1CCN(C)CC1.COc1ccc(N2CCCCC2)cc1.COc1ccc2c(c1)OCCOCCOCCOCCOCCO2.Cn1cc([S+]2CCCC2)c2ccccc21.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium?

The InChIKey is WCJBHXPADZOAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25S.C22H30I.C18H15S.C17H26O7.C13H16NS.C12H17NO.C6H14N2.C5H13NO2/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-15-2-3-16-17(14-15)24-13-11-22-9-7-20-5-4-19-6-8-21-10-12-23-16;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;1-7-3-5-8(2)6-4-7;1-6(2-4-7)3-5-8/h2-3,6-9,12-20H,1,4-5,10-11H2;9-16H,7-8H2,1-6H3;1-15H;2-3,14H,4-13H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;3-6H2,1-2H3;7-8H,2-5H2,1H3/q3*+1;;+1;;;.

What are the key properties of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium?

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium has a molecular weight of 2015.66 g/mol, XLogP of 20.74, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium is sourced from PubChem (CID 161465418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).