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

C75H121IN7OS2+3 — CID 164991581

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

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole (PubChem CID 164991581) has the molecular formula C75H121IN7OS2+3 and a molecular weight of 1327.88 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole.

Molecular Properties

• Compound Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole
• PubChem CID: 164991581
• Molecular Formula: C75H121IN7OS2+3
• Molecular Weight: 1327.88 g/mol
• Exact Mass: 1326.81
• IUPAC Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole
• SMILES: CCC(C)(C)c1ccc([IH+])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.Cn1cc([S+]2CCCC2)c2ccccc21
• InChI: InChI=1S/C18H23OS.C13H16NS.C11H16I.3C11H22N2/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;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/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;5-8,12H,4H2,1-3H3;3*11H,2-10H2,1H3/q3*+1
• InChIKey: GXXPBURXLWMQRZ-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 33.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.88
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole (CID 164991581) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole.

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

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole is CCC(C)(C)c1ccc([IH+])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.Cn1cc([S+]2CCCC2)c2ccccc21.

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

The InChIKey is GXXPBURXLWMQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23OS.C13H16NS.C11H16I.3C11H22N2/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;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/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;5-8,12H,4H2,1-3H3;3*11H,2-10H2,1H3/q3*+1;;;.

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

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole has a molecular weight of 1327.88 g/mol, XLogP of 12.27, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole is sourced from PubChem (CID 164991581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).