bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone

C53H108N2O5S2 — CID 164846891

IUPACbis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone
SMILESCCCCCCCCCCC(O)CN(CCSC(=O)SCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C53H108N2O5S2/c1-5-9-13-17-21-25-29-33-37-49(56)45-54(46-50(57)38-34-30-26-22-18-14-10-6-2)41-43-61-53(60)62-44-42-55(47-51(58)39-35-31-27-23-19-15-11-7-3)48-52(59)40-36-32-28-24-20-16-12-8-4/h49-52,56-59H,5-48H2,1-4H3
InChIKeyPJJUWJWMQNUDLI-UHFFFAOYSA-N
MW917.59 g/mol
LogP14.74
Rot. Bonds50

About bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone

bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone (PubChem CID 164846891) has the molecular formula C53H108N2O5S2 and a molecular weight of 917.59 g/mol. Its IUPAC name is bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone.

Molecular Properties

Compound Namebis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone
PubChem CID164846891
Molecular FormulaC53H108N2O5S2
Molecular Weight917.59 g/mol
Exact Mass916.77
IUPAC Namebis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone
SMILESCCCCCCCCCCC(O)CN(CCSC(=O)SCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C53H108N2O5S2/c1-5-9-13-17-21-25-29-33-37-49(56)45-54(46-50(57)38-34-30-26-22-18-14-10-6-2)41-43-61-53(60)62-44-42-55(47-51(58)39-35-31-27-23-19-15-11-7-3)48-52(59)40-36-32-28-24-20-16-12-8-4/h49-52,56-59H,5-48H2,1-4H3
InChIKeyPJJUWJWMQNUDLI-UHFFFAOYSA-N
XLogP14.74
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds50
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.59
LogP ≤ 514.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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
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
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 bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone?
The IUPAC name of bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone (CID 164846891) is bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone.
What is the SMILES notation for bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone?
The canonical SMILES for bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone is CCCCCCCCCCC(O)CN(CCSC(=O)SCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC.
What is the InChIKey of bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone?
The InChIKey is PJJUWJWMQNUDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H108N2O5S2/c1-5-9-13-17-21-25-29-33-37-49(56)45-54(46-50(57)38-34-30-26-22-18-14-10-6-2)41-43-61-53(60)62-44-42-55(47-51(58)39-35-31-27-23-19-15-11-7-3)48-52(59)40-36-32-28-24-20-16-12-8-4/h49-52,56-59H,5-48H2,1-4H3.
What are the key properties of bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone?
bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone has a molecular weight of 917.59 g/mol, XLogP of 14.74, 50 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone is sourced from PubChem (CID 164846891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).