3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione

C60H118N2O8S — CID 130383917

IUPAC3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione
SMILESCCCCCCCCCCC(O)CN(CCCCC1OC(=O)C(CCCCN(CC(O)CCCCCCCCCC)CC(CCCCCCCCCC)OS)OC1=O)CC(O)CCCCCCCCCC
InChIInChI=1S/C60H118N2O8S/c1-5-9-13-17-21-25-29-33-41-53(63)49-61(50-54(64)42-34-30-26-22-18-14-10-6-2)47-39-37-45-57-59(66)69-58(60(67)68-57)46-38-40-48-62(51-55(65)43-35-31-27-23-19-15-11-7-3)52-56(70-71)44-36-32-28-24-20-16-12-8-4/h53-58,63-65,71H,5-52H2,1-4H3
InChIKeyLOUBIUPFBVLYQB-UHFFFAOYSA-N
MW1027.68 g/mol
LogP15.20
Rot. Bonds55

About 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione

3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione (PubChem CID 130383917) has the molecular formula C60H118N2O8S and a molecular weight of 1027.68 g/mol. Its IUPAC name is 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione
PubChem CID130383917
Molecular FormulaC60H118N2O8S
Molecular Weight1027.68 g/mol
Exact Mass1026.86
IUPAC Name3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione
SMILESCCCCCCCCCCC(O)CN(CCCCC1OC(=O)C(CCCCN(CC(O)CCCCCCCCCC)CC(CCCCCCCCCC)OS)OC1=O)CC(O)CCCCCCCCCC
InChIInChI=1S/C60H118N2O8S/c1-5-9-13-17-21-25-29-33-41-53(63)49-61(50-54(64)42-34-30-26-22-18-14-10-6-2)47-39-37-45-57-59(66)69-58(60(67)68-57)46-38-40-48-62(51-55(65)43-35-31-27-23-19-15-11-7-3)52-56(70-71)44-36-32-28-24-20-16-12-8-4/h53-58,63-65,71H,5-52H2,1-4H3
InChIKeyLOUBIUPFBVLYQB-UHFFFAOYSA-N
XLogP15.20
TPSA129.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds55
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.68
LogP ≤ 515.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione
CID 162020847
2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one
CID 130383884
3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione
CID 158151802
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one
CID 71555935
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603390
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603384
1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
CID 162693417
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
1-(dibutylamino)undecan-2-ol
CID 101275149

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione?
The IUPAC name of 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione (CID 130383917) is 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione is CCCCCCCCCCC(O)CN(CCCCC1OC(=O)C(CCCCN(CC(O)CCCCCCCCCC)CC(CCCCCCCCCC)OS)OC1=O)CC(O)CCCCCCCCCC.
What is the InChIKey of 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione?
The InChIKey is LOUBIUPFBVLYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H118N2O8S/c1-5-9-13-17-21-25-29-33-41-53(63)49-61(50-54(64)42-34-30-26-22-18-14-10-6-2)47-39-37-45-57-59(66)69-58(60(67)68-57)46-38-40-48-62(51-55(65)43-35-31-27-23-19-15-11-7-3)52-56(70-71)44-36-32-28-24-20-16-12-8-4/h53-58,63-65,71H,5-52H2,1-4H3.
What are the key properties of 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione?
3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione has a molecular weight of 1027.68 g/mol, XLogP of 15.20, 55 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione is sourced from PubChem (CID 130383917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).