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

C134H206IN12O4S4+5 — CID 159480729

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

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 159480729) has the molecular formula C134H206IN12O4S4+5 and a molecular weight of 2304.37 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-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: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
• PubChem CID: 159480729
• Molecular Formula: C134H206IN12O4S4+5
• Molecular Weight: 2304.37 g/mol
• Exact Mass: 2302.42
• IUPAC Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-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([IH+])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCC2)CC1.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/C18H23OS.2C13H16NS.2C12H17NO.C12H15OS.C11H16I.3C11H22N2.C10H20N2/c1-2-3-12-19-17-10-11-18(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;1-4-11(2,3)9-5-7-10(12)8-6-9;3*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/h4-5,8-11H,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;5-8,12H,4H2,1-3H3;3*11H,2-10H2,1H3;10H,2-9H2,1H3/q3*+1;;;2*+1
• InChIKey: LWYWDFPHGMLZQA-UHFFFAOYSA-N
• XLogP: 24.05
• TPSA: 87.02 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2304.37
LogP ≤ 5	24.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-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 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 159480729) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-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 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-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 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-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([IH+])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCC2)CC1.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 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?

The InChIKey is LWYWDFPHGMLZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23OS.2C13H16NS.2C12H17NO.C12H15OS.C11H16I.3C11H22N2.C10H20N2/c1-2-3-12-19-17-10-11-18(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;1-4-11(2,3)9-5-7-10(12)8-6-9;3*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/h4-5,8-11H,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;5-8,12H,4H2,1-3H3;3*11H,2-10H2,1H3;10H,2-9H2,1H3/q3*+1;;;2*+1;;;;.

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

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-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 2304.37 g/mol, XLogP of 24.05, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-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 159480729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).