2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate

C35H70N2O4S6 — CID 171808862

About 2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate

2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate (PubChem CID 171808862) has the molecular formula C35H70N2O4S6 and a molecular weight of 775.36 g/mol. Its IUPAC name is 2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate.

Molecular Properties

• Compound Name: 2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate
• PubChem CID: 171808862
• Molecular Formula: C35H70N2O4S6
• Molecular Weight: 775.36 g/mol
• Exact Mass: 774.37
• IUPAC Name: 2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate
• SMILES: CCCCCCCCCCSSSCCOC(=O)CCN(C)CCCN(C)CCC(=O)OCCSSSCCCCCCCCCC
• InChI: InChI=1S/C35H70N2O4S6/c1-5-7-9-11-13-15-17-19-30-42-46-44-32-28-40-34(38)22-26-36(3)24-21-25-37(4)27-23-35(39)41-29-33-45-47-43-31-20-18-16-14-12-10-8-6-2/h5-33H2,1-4H3
• InChIKey: SFICPQDITWJWDD-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 59.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.36
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate?

The IUPAC name of 2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate (CID 171808862) is 2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate.

What is the SMILES notation for 2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate?

The canonical SMILES for 2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate is CCCCCCCCCCSSSCCOC(=O)CCN(C)CCCN(C)CCC(=O)OCCSSSCCCCCCCCCC.

What is the InChIKey of 2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate?

The InChIKey is SFICPQDITWJWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70N2O4S6/c1-5-7-9-11-13-15-17-19-30-42-46-44-32-28-40-34(38)22-26-36(3)24-21-25-37(4)27-23-35(39)41-29-33-45-47-43-31-20-18-16-14-12-10-8-6-2/h5-33H2,1-4H3.

What are the key properties of 2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate?

2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate has a molecular weight of 775.36 g/mol, XLogP of 11.45, 38 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate is sourced from PubChem (CID 171808862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).