1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate

C81H138N2O10S2 — CID 170776518

About 1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate

1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate (PubChem CID 170776518) has the molecular formula C81H138N2O10S2 and a molecular weight of 1364.13 g/mol. Its IUPAC name is 1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate
• PubChem CID: 170776518
• Molecular Formula: C81H138N2O10S2
• Molecular Weight: 1364.13 g/mol
• Exact Mass: 1362.98
• IUPAC Name: 1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate
• SMILES: CCN(CCCOC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)CCSCSCCN(CC)CCCOC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C81H138N2O10S2/c1-19-82(49-27-53-88-72(84)39-41-74(86)90-76-64(11)66(13)78-70(68(76)15)43-47-80(17,92-78)45-25-37-62(9)35-23-33-60(7)31-21-29-58(3)4)51-55-94-57-95-56-52-83(20-2)50-28-54-89-73(85)40-42-75(87)91-77-65(12)67(14)79-71(69(77)16)44-48-81(18,93-79)46-26-38-63(10)36-24-34-61(8)32-22-30-59(5)6/h58-63H,19-57H2,1-18H3
• InChIKey: ULIDYHQIPBRDBH-UHFFFAOYSA-N
• XLogP: 20.59
• TPSA: 130.14 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 50
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.13
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate?

The IUPAC name of 1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate (CID 170776518) is 1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate.

What is the SMILES notation for 1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate?

The canonical SMILES for 1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate is CCN(CCCOC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)CCSCSCCN(CC)CCCOC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of 1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate?

The InChIKey is ULIDYHQIPBRDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H138N2O10S2/c1-19-82(49-27-53-88-72(84)39-41-74(86)90-76-64(11)66(13)78-70(68(76)15)43-47-80(17,92-78)45-25-37-62(9)35-23-33-60(7)31-21-29-58(3)4)51-55-94-57-95-56-52-83(20-2)50-28-54-89-73(85)40-42-75(87)91-77-65(12)67(14)79-71(69(77)16)44-48-81(18,93-79)46-26-38-63(10)36-24-34-61(8)32-22-30-59(5)6/h58-63H,19-57H2,1-18H3.

What are the key properties of 1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate?

1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate has a molecular weight of 1364.13 g/mol, XLogP of 20.59, 50 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-[ethyl-[2-[2-[ethyl-[3-[4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypropyl]amino]ethylsulfanylmethylsulfanyl]ethyl]amino]propyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate is sourced from PubChem (CID 170776518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).