N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide

C25H41N5O3S2 — CID 129141605

About N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide

N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide (PubChem CID 129141605) has the molecular formula C25H41N5O3S2 and a molecular weight of 523.77 g/mol. Its IUPAC name is N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide.

Molecular Properties

• Compound Name: N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide
• PubChem CID: 129141605
• Molecular Formula: C25H41N5O3S2
• Molecular Weight: 523.77 g/mol
• Exact Mass: 523.27
• IUPAC Name: N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide
• SMILES: CCCc1cn(CCOC(C)(C)CCOC(C)(C)CCNC(=O)CCSSc2ccccn2)nn1
• InChI: InChI=1S/C25H41N5O3S2/c1-6-9-21-20-30(29-28-21)16-18-33-25(4,5)13-17-32-24(2,3)12-15-26-22(31)11-19-34-35-23-10-7-8-14-27-23/h7-8,10,14,20H,6,9,11-13,15-19H2,1-5H3,(H,26,31)
• InChIKey: AUNSOHLTXPVJRY-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.77
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide?

The IUPAC name of N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide (CID 129141605) is N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide.

What is the SMILES notation for N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide?

The canonical SMILES for N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide is CCCc1cn(CCOC(C)(C)CCOC(C)(C)CCNC(=O)CCSSc2ccccn2)nn1.

What is the InChIKey of N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide?

The InChIKey is AUNSOHLTXPVJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O3S2/c1-6-9-21-20-30(29-28-21)16-18-33-25(4,5)13-17-32-24(2,3)12-15-26-22(31)11-19-34-35-23-10-7-8-14-27-23/h7-8,10,14,20H,6,9,11-13,15-19H2,1-5H3,(H,26,31).

What are the key properties of N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide?

N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide has a molecular weight of 523.77 g/mol, XLogP of 4.94, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide is sourced from PubChem (CID 129141605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).