11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol

C33H56N2S+2 — CID 101273355

About 11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol

11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol (PubChem CID 101273355) has the molecular formula C33H56N2S+2 and a molecular weight of 512.89 g/mol. Its IUPAC name is 11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol.

Molecular Properties

• Compound Name: 11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol
• PubChem CID: 101273355
• Molecular Formula: C33H56N2S+2
• Molecular Weight: 512.89 g/mol
• Exact Mass: 512.42
• IUPAC Name: 11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol
• SMILES: CCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCS)cc2)cc1
• InChI: InChI=1S/C33H55N2S/c1-2-3-4-5-6-7-9-12-15-18-25-34-27-21-32(22-28-34)33-23-29-35(30-24-33)26-19-16-13-10-8-11-14-17-20-31-36/h21-24,27-30H,2-20,25-26,31H2,1H3/q+1/p+1
• InChIKey: LAUPRTKMKQHOMO-UHFFFAOYSA-O
• XLogP: 9.29
• TPSA: 7.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 23
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.89
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol?

The IUPAC name of 11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol (CID 101273355) is 11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol.

What is the SMILES notation for 11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol?

The canonical SMILES for 11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol is CCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCS)cc2)cc1.

What is the InChIKey of 11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol?

The InChIKey is LAUPRTKMKQHOMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H55N2S/c1-2-3-4-5-6-7-9-12-15-18-25-34-27-21-32(22-28-34)33-23-29-35(30-24-33)26-19-16-13-10-8-11-14-17-20-31-36/h21-24,27-30H,2-20,25-26,31H2,1H3/q+1/p+1.

What are the key properties of 11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol?

11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol has a molecular weight of 512.89 g/mol, XLogP of 9.29, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol is sourced from PubChem (CID 101273355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).