2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate

C47H94N2O4S6 — CID 174330831

About 2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate

2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate (PubChem CID 174330831) has the molecular formula C47H94N2O4S6 and a molecular weight of 943.68 g/mol. Its IUPAC name is 2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

• Compound Name: 2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
• PubChem CID: 174330831
• Molecular Formula: C47H94N2O4S6
• Molecular Weight: 943.68 g/mol
• Exact Mass: 942.55
• IUPAC Name: 2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
• SMILES: CCCCCCCCC(CCCCCC)CSSSCCOC(=O)CCN(CCCN(C)C)CCC(=O)OCCSSSCC(CCCCCC)CCCCCCCC
• InChI: InChI=1S/C47H94N2O4S6/c1-7-11-15-19-21-25-30-44(28-23-17-13-9-3)42-56-58-54-40-38-52-46(50)32-36-49(35-27-34-48(5)6)37-33-47(51)53-39-41-55-59-57-43-45(29-24-18-14-10-4)31-26-22-20-16-12-8-2/h44-45H,7-43H2,1-6H3
• InChIKey: GWWIMKVSTIVFDB-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 59.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 48
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.68
LogP ≤ 5	15.84
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-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?

The IUPAC name of 2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate (CID 174330831) is 2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate.

What is the SMILES notation for 2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?

The canonical SMILES for 2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate is CCCCCCCCC(CCCCCC)CSSSCCOC(=O)CCN(CCCN(C)C)CCC(=O)OCCSSSCC(CCCCCC)CCCCCCCC.

What is the InChIKey of 2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?

The InChIKey is GWWIMKVSTIVFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94N2O4S6/c1-7-11-15-19-21-25-30-44(28-23-17-13-9-3)42-56-58-54-40-38-52-46(50)32-36-49(35-27-34-48(5)6)37-33-47(51)53-39-41-55-59-57-43-45(29-24-18-14-10-4)31-26-22-20-16-12-8-2/h44-45H,7-43H2,1-6H3.

What are the key properties of 2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?

2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate has a molecular weight of 943.68 g/mol, XLogP of 15.84, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 174330831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).