1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate

C68H128N2O6S2 — CID 164846892

IUPAC1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate
SMILESCCCCCCCCCCCCC(O)CN(CCSC(=O)c1ccc(C(=O)SCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)cc1)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C68H128N2O6S2/c1-5-9-13-17-21-25-29-33-37-41-45-63(71)57-69(58-64(72)46-42-38-34-30-26-22-18-14-10-6-2)53-55-77-67(75)61-49-51-62(52-50-61)68(76)78-56-54-70(59-65(73)47-43-39-35-31-27-23-19-15-11-7-3)60-66(74)48-44-40-36-32-28-24-20-16-12-8-4/h49-52,63-66,71-74H,5-48,53-60H2,1-4H3
InChIKeyGFZOIDZNTGYDBN-UHFFFAOYSA-N
MW1133.91 g/mol
LogP18.73
Rot. Bonds60

About 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate

1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate (PubChem CID 164846892) has the molecular formula C68H128N2O6S2 and a molecular weight of 1133.91 g/mol. Its IUPAC name is 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate.

Molecular Properties

Compound Name1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate
PubChem CID164846892
Molecular FormulaC68H128N2O6S2
Molecular Weight1133.91 g/mol
Exact Mass1132.92
IUPAC Name1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate
SMILESCCCCCCCCCCCCC(O)CN(CCSC(=O)c1ccc(C(=O)SCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)cc1)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C68H128N2O6S2/c1-5-9-13-17-21-25-29-33-37-41-45-63(71)57-69(58-64(72)46-42-38-34-30-26-22-18-14-10-6-2)53-55-77-67(75)61-49-51-62(52-50-61)68(76)78-56-54-70(59-65(73)47-43-39-35-31-27-23-19-15-11-7-3)60-66(74)48-44-40-36-32-28-24-20-16-12-8-4/h49-52,63-66,71-74H,5-48,53-60H2,1-4H3
InChIKeyGFZOIDZNTGYDBN-UHFFFAOYSA-N
XLogP18.73
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds60
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.91
LogP ≤ 518.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone
CID 164846891
1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate)
CID 164846908
1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate)
CID 164846901
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
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
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375

Frequently Asked Questions

What is the IUPAC name of 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate?
The IUPAC name of 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate (CID 164846892) is 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate.
What is the SMILES notation for 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate?
The canonical SMILES for 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate is CCCCCCCCCCCCC(O)CN(CCSC(=O)c1ccc(C(=O)SCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)cc1)CC(O)CCCCCCCCCCCC.
What is the InChIKey of 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate?
The InChIKey is GFZOIDZNTGYDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H128N2O6S2/c1-5-9-13-17-21-25-29-33-37-41-45-63(71)57-69(58-64(72)46-42-38-34-30-26-22-18-14-10-6-2)53-55-77-67(75)61-49-51-62(52-50-61)68(76)78-56-54-70(59-65(73)47-43-39-35-31-27-23-19-15-11-7-3)60-66(74)48-44-40-36-32-28-24-20-16-12-8-4/h49-52,63-66,71-74H,5-48,53-60H2,1-4H3.
What are the key properties of 1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate?
1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate has a molecular weight of 1133.91 g/mol, XLogP of 18.73, 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] benzene-1,4-dicarbothioate is sourced from PubChem (CID 164846892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).