2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate

C60H113N3O8S6 — CID 170746346

IUPAC2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate
SMILESCCCCCCCCSSCCOC(=O)CCCN(CCCN(C)CCCN(CCC(=O)OC/C=C(\C)CCC=C(C)C)CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC
InChIInChI=1S/C60H113N3O8S6/c1-8-11-14-17-20-23-49-72-75-52-46-69-57(64)32-27-39-62(42-33-59(66)70-47-53-76-73-50-24-21-18-15-12-9-2)40-28-37-61(7)38-29-41-63(43-34-58(65)68-45-36-56(6)31-26-30-55(4)5)44-35-60(67)71-48-54-77-74-51-25-22-19-16-13-10-3/h30,36H,8-29,31-35,37-54H2,1-7H3/b56-36+
InChIKeyMZUHSDLDFWTMND-IADOOLQJSA-N
MW1196.98 g/mol
LogP16.34
Rot. Bonds59

About 2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate

2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate (PubChem CID 170746346) has the molecular formula C60H113N3O8S6 and a molecular weight of 1196.98 g/mol. Its IUPAC name is 2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate.

Molecular Properties

Compound Name2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate
PubChem CID170746346
Molecular FormulaC60H113N3O8S6
Molecular Weight1196.98 g/mol
Exact Mass1195.69
IUPAC Name2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate
SMILESCCCCCCCCSSCCOC(=O)CCCN(CCCN(C)CCCN(CCC(=O)OC/C=C(\C)CCC=C(C)C)CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC
InChIInChI=1S/C60H113N3O8S6/c1-8-11-14-17-20-23-49-72-75-52-46-69-57(64)32-27-39-62(42-33-59(66)70-47-53-76-73-50-24-21-18-15-12-9-2)40-28-37-61(7)38-29-41-63(43-34-58(65)68-45-36-56(6)31-26-30-55(4)5)44-35-60(67)71-48-54-77-74-51-25-22-19-16-13-10-3/h30,36H,8-29,31-35,37-54H2,1-7H3/b56-36+
InChIKeyMZUHSDLDFWTMND-IADOOLQJSA-N
XLogP16.34
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds59
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.98
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate with MolForge

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Related Compounds

2-(octyldisulfanyl)ethyl 3-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 164608509
[(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 176792145
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182869
2-(octyldisulfanyl)ethyl 3-[3-[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-(3-hydroxypropyl)amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 174253102
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate
CID 10918868
2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate
CID 171808862
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626

Frequently Asked Questions

What is the IUPAC name of 2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate?
The IUPAC name of 2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate (CID 170746346) is 2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate.
What is the SMILES notation for 2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate?
The canonical SMILES for 2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate is CCCCCCCCSSCCOC(=O)CCCN(CCCN(C)CCCN(CCC(=O)OC/C=C(\C)CCC=C(C)C)CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC.
What is the InChIKey of 2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate?
The InChIKey is MZUHSDLDFWTMND-IADOOLQJSA-N. The full InChI is InChI=1S/C60H113N3O8S6/c1-8-11-14-17-20-23-49-72-75-52-46-69-57(64)32-27-39-62(42-33-59(66)70-47-53-76-73-50-24-21-18-15-12-9-2)40-28-37-61(7)38-29-41-63(43-34-58(65)68-45-36-56(6)31-26-30-55(4)5)44-35-60(67)71-48-54-77-74-51-25-22-19-16-13-10-3/h30,36H,8-29,31-35,37-54H2,1-7H3/b56-36+.
What are the key properties of 2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate?
2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate has a molecular weight of 1196.98 g/mol, XLogP of 16.34, 59 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octyldisulfanyl)ethyl 4-[3-[3-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]butanoate is sourced from PubChem (CID 170746346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).