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

C100H146IN9OS3+4 — CID 165039144

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

1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium (PubChem CID 165039144) has the molecular formula C100H146IN9OS3+4 and a molecular weight of 1713.43 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium
• PubChem CID: 165039144
• Molecular Formula: C100H146IN9OS3+4
• Molecular Weight: 1713.43 g/mol
• Exact Mass: 1711.98
• IUPAC Name: 1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium
• SMILES: CCC(C)(C)c1ccc([IH+])cc1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.COc1ccc(N2CCCCC2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15S.2C13H16NS.C12H17NO.C11H16I.3C11H22N2/c1-4-10-16(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;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/h1-15H;2*2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;5-8,12H,4H2,1-3H3;3*11H,2-10H2,1H3/q3*+1;;+1
• InChIKey: NVQRWKFCVJMOGX-UHFFFAOYSA-N
• XLogP: 17.90
• TPSA: 41.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1713.43
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium (CID 165039144) is 1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium.

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

The canonical SMILES for 1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium is CCC(C)(C)c1ccc([IH+])cc1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.COc1ccc(N2CCCCC2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium?

The InChIKey is NVQRWKFCVJMOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.2C13H16NS.C12H17NO.C11H16I.3C11H22N2/c1-4-10-16(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;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/h1-15H;2*2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;5-8,12H,4H2,1-3H3;3*11H,2-10H2,1H3/q3*+1;;+1;;;.

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

1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium has a molecular weight of 1713.43 g/mol, XLogP of 17.90, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);triphenylsulfanium is sourced from PubChem (CID 165039144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).