1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide

C106H146BrN9OS4+4 — CID 159299125

About 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide

1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide (PubChem CID 159299125) has the molecular formula C106H146BrN9OS4+4 and a molecular weight of 1770.57 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide
• PubChem CID: 159299125
• Molecular Formula: C106H146BrN9OS4+4
• Molecular Weight: 1770.57 g/mol
• Exact Mass: 1767.97
• IUPAC Name: 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide
• SMILES: CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC([N+](C)(C)C)CC1.COc1ccc(N2CCCCC2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.[Br-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H17S.C18H15S.2C13H16NS.C12H17NO.2C11H22N2.C9H21N2.BrH/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;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;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;2*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-10-7-5-9(6-8-10)11(2,3)4;/h2-15H,1H3;1-15H;2*2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;2*11H,2-10H2,1H3;9H,5-8H2,1-4H3;1H/q4*+1;;;;+1;/p-1
• InChIKey: UQKACPQFWDMHAI-UHFFFAOYSA-M
• XLogP: 19.38
• TPSA: 38.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1770.57
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide?

The IUPAC name of 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide (CID 159299125) is 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide.

What is the SMILES notation for 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide?

The canonical SMILES for 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide is CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC([N+](C)(C)C)CC1.COc1ccc(N2CCCCC2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.[Br-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide?

The InChIKey is UQKACPQFWDMHAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C18H15S.2C13H16NS.C12H17NO.2C11H22N2.C9H21N2.BrH/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;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;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;2*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-10-7-5-9(6-8-10)11(2,3)4;/h2-15H,1H3;1-15H;2*2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;2*11H,2-10H2,1H3;9H,5-8H2,1-4H3;1H/q4*+1;;;;+1;/p-1.

What are the key properties of 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide?

1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide has a molecular weight of 1770.57 g/mol, XLogP of 19.38, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;bis(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide is sourced from PubChem (CID 159299125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).