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

C129H200BrIN9O5S4+5 — CID 158014856

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

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;bis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide (PubChem CID 158014856) has the molecular formula C129H200BrIN9O5S4+5 and a molecular weight of 2292.15 g/mol. Its IUPAC name is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;bis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide.

Molecular Properties

• Compound Name: bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;bis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide
• PubChem CID: 158014856
• Molecular Formula: C129H200BrIN9O5S4+5
• Molecular Weight: 2292.15 g/mol
• Exact Mass: 2289.28
• IUPAC Name: bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;bis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;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([N+](C)(C)C)CC1.COc1ccc(N2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.[Br-]
• InChI: InChI=1S/C22H30I.C18H23OS.C12H17NO.3C12H15OS.2C11H22N2.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;1-14-12-7-5-11(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;2*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;5-8H,2-4,9-10H2,1H3;3*1-3,6-7H,4-5,8-10H2;2*11H,2-10H2,1H3;10H,2-9H2,1H3;9H,5-8H2,1-4H3;1H/q2*+1;;3*+1;;;;+1;/p-1
• InChIKey: FBSDLSKDMRPBEZ-UHFFFAOYSA-M
• XLogP: 19.61
• TPSA: 95.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2292.15
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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;1-(4-methoxyphenyl)piperidine;bis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide?

The IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;bis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide (CID 158014856) is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;bis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide.

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

The canonical SMILES for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;bis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;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([N+](C)(C)C)CC1.COc1ccc(N2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.[Br-].

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

The InChIKey is FBSDLSKDMRPBEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30I.C18H23OS.C12H17NO.3C12H15OS.2C11H22N2.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;1-14-12-7-5-11(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;2*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;5-8H,2-4,9-10H2,1H3;3*1-3,6-7H,4-5,8-10H2;2*11H,2-10H2,1H3;10H,2-9H2,1H3;9H,5-8H2,1-4H3;1H/q2*+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;1-(4-methoxyphenyl)piperidine;bis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide?

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;bis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide has a molecular weight of 2292.15 g/mol, XLogP of 19.61, 26 rotatable bonds, 0 hydrogen bond donors, and 13 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-(4-methoxyphenyl)piperidine;bis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide is sourced from PubChem (CID 158014856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).