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

C61H119N3O9S8 — CID 174253102

IUPAC2-(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
SMILESCCCCCCCCSSCCOC(=O)CCN(CCCN(CCCO)CCCN(CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC
InChIInChI=1S/C61H119N3O9S8/c1-5-9-13-17-21-25-50-74-78-54-46-70-58(66)32-41-63(42-33-59(67)71-47-55-79-75-51-26-22-18-14-10-6-2)38-29-36-62(40-31-45-65)37-30-39-64(43-34-60(68)72-48-56-80-76-52-27-23-19-15-11-7-3)44-35-61(69)73-49-57-81-77-53-28-24-20-16-12-8-4/h65H,5-57H2,1-4H3
InChIKeyGDQWAIABXVFADH-UHFFFAOYSA-N
MW1295.17 g/mol
LogP16.76
Rot. Bonds67

About 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

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 (PubChem CID 174253102) has the molecular formula C61H119N3O9S8 and a molecular weight of 1295.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID174253102
Molecular FormulaC61H119N3O9S8
Molecular Weight1295.17 g/mol
Exact Mass1293.67
IUPAC Name2-(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
SMILESCCCCCCCCSSCCOC(=O)CCN(CCCN(CCCO)CCCN(CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC
InChIInChI=1S/C61H119N3O9S8/c1-5-9-13-17-21-25-50-74-78-54-46-70-58(66)32-41-63(42-33-59(67)71-47-55-79-75-51-26-22-18-14-10-6-2)38-29-36-62(40-31-45-65)37-30-39-64(43-34-60(68)72-48-56-80-76-52-27-23-19-15-11-7-3)44-35-61(69)73-49-57-81-77-53-28-24-20-16-12-8-4/h65H,5-57H2,1-4H3
InChIKeyGDQWAIABXVFADH-UHFFFAOYSA-N
XLogP16.76
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds67
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.17
LogP ≤ 516.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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'}

Analyze 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 with MolForge

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Related Compounds

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-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 164608509
2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182870
2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate
CID 171586205
3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate
CID 178033314
[(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
2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate
CID 171808862
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid
CID 165376598
2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
CID 168851339
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCSSCCOC(=O)CCN(CCCN(CCCO)CCCN(CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is GDQWAIABXVFADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H119N3O9S8/c1-5-9-13-17-21-25-50-74-78-54-46-70-58(66)32-41-63(42-33-59(67)71-47-55-79-75-51-26-22-18-14-10-6-2)38-29-36-62(40-31-45-65)37-30-39-64(43-34-60(68)72-48-56-80-76-52-27-23-19-15-11-7-3)44-35-61(69)73-49-57-81-77-53-28-24-20-16-12-8-4/h65H,5-57H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1295.17 g/mol, XLogP of 16.76, 67 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174253102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).