S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate

C32H53N10O9S3+ — CID 58879713

About S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate

S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate (PubChem CID 58879713) has the molecular formula C32H53N10O9S3+ and a molecular weight of 818.04 g/mol. Its IUPAC name is S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate
• PubChem CID: 58879713
• Molecular Formula: C32H53N10O9S3+
• Molecular Weight: 818.04 g/mol
• Exact Mass: 817.32
• IUPAC Name: S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate
• SMILES: CNC(COCc1cn(CCOCCSC(C)=O)nn1)(COCc1cn(CCOCCSC(C)=O)nn1)COCc1c[n+](CCOCCSC(C)=O)[nH]n1
• InChI: InChI=1S/C32H52N10O9S3/c1-26(43)52-14-11-46-8-5-40-17-29(34-37-40)20-49-23-32(33-4,24-50-21-30-18-41(38-35-30)6-9-47-12-15-53-27(2)44)25-51-22-31-19-42(39-36-31)7-10-48-13-16-54-28(3)45/h17-19,33H,5-16,20-25H2,1-4H3/p+1
• InChIKey: SIJULMHQZKFHHF-UHFFFAOYSA-O
• XLogP: 0.68
• TPSA: 212.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.04
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate?

The IUPAC name of S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate (CID 58879713) is S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate.

What is the SMILES notation for S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate?

The canonical SMILES for S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate is CNC(COCc1cn(CCOCCSC(C)=O)nn1)(COCc1cn(CCOCCSC(C)=O)nn1)COCc1c[n+](CCOCCSC(C)=O)[nH]n1.

What is the InChIKey of S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate?

The InChIKey is SIJULMHQZKFHHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H52N10O9S3/c1-26(43)52-14-11-46-8-5-40-17-29(34-37-40)20-49-23-32(33-4,24-50-21-30-18-41(38-35-30)6-9-47-12-15-53-27(2)44)25-51-22-31-19-42(39-36-31)7-10-48-13-16-54-28(3)45/h17-19,33H,5-16,20-25H2,1-4H3/p+1.

What are the key properties of S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate?

S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate has a molecular weight of 818.04 g/mol, XLogP of 0.68, 31 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[2-[4-[[2-[[1-[2-(2-acetylsulfanylethoxy)ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-(2-acetylsulfanylethoxy)ethyl]triazol-4-yl]methoxy]-2-(methylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethyl] ethanethioate is sourced from PubChem (CID 58879713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).