1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate)

C64H126N2O6S2 — CID 164846908

IUPAC1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate)
SMILESCCCCCCCCCCCCC(O)CN(CCSC(=O)/C=C/C(=O)SCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C64H126N2O6S2/c1-5-9-13-17-21-25-29-33-37-41-45-59(67)55-65(56-60(68)46-42-38-34-30-26-22-18-14-10-6-2)51-53-73-63(71)49-50-64(72)74-54-52-66(57-61(69)47-43-39-35-31-27-23-19-15-11-7-3)58-62(70)48-44-40-36-32-28-24-20-16-12-8-4/h49-50,59-62,67-70H,5-48,51-58H2,1-4H3/b50-49+
InChIKeyFXYOTNSYAFPSEM-BNEIJSFPSA-N
MW1083.85 g/mol
LogP17.35
Rot. Bonds60

About 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate)

1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate) (PubChem CID 164846908) has the molecular formula C64H126N2O6S2 and a molecular weight of 1083.85 g/mol. Its IUPAC name is 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate).

Molecular Properties

Compound Name1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate)
PubChem CID164846908
Molecular FormulaC64H126N2O6S2
Molecular Weight1083.85 g/mol
Exact Mass1082.91
IUPAC Name1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate)
SMILESCCCCCCCCCCCCC(O)CN(CCSC(=O)/C=C/C(=O)SCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C64H126N2O6S2/c1-5-9-13-17-21-25-29-33-37-41-45-59(67)55-65(56-60(68)46-42-38-34-30-26-22-18-14-10-6-2)51-53-73-63(71)49-50-64(72)74-54-52-66(57-61(69)47-43-39-35-31-27-23-19-15-11-7-3)58-62(70)48-44-40-36-32-28-24-20-16-12-8-4/h49-50,59-62,67-70H,5-48,51-58H2,1-4H3/b50-49+
InChIKeyFXYOTNSYAFPSEM-BNEIJSFPSA-N
XLogP17.35
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds60
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.85
LogP ≤ 517.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate) with MolForge

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Related Compounds

1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate)
CID 164846901
bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone
CID 164846891
1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate
CID 164846892
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829135
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
1-(dibutylamino)undecan-2-ol
CID 101275149
S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate
CID 166078411
9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
CID 163747230
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829099

Frequently Asked Questions

What is the IUPAC name of 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate)?
The IUPAC name of 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate) (CID 164846908) is 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate).
What is the SMILES notation for 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate)?
The canonical SMILES for 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate) is CCCCCCCCCCCCC(O)CN(CCSC(=O)/C=C/C(=O)SCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC.
What is the InChIKey of 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate)?
The InChIKey is FXYOTNSYAFPSEM-BNEIJSFPSA-N. The full InChI is InChI=1S/C64H126N2O6S2/c1-5-9-13-17-21-25-29-33-37-41-45-59(67)55-65(56-60(68)46-42-38-34-30-26-22-18-14-10-6-2)51-53-73-63(71)49-50-64(72)74-54-52-66(57-61(69)47-43-39-35-31-27-23-19-15-11-7-3)58-62(70)48-44-40-36-32-28-24-20-16-12-8-4/h49-50,59-62,67-70H,5-48,51-58H2,1-4H3/b50-49+.
What are the key properties of 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate)?
1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate) has a molecular weight of 1083.85 g/mol, XLogP of 17.35, 60 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate) is sourced from PubChem (CID 164846908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).