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

C51H100N2O8 — CID 162020847

IUPAC3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione
SMILESCCCCCCCCCCC(O)CN(CCCCC1OC(=O)C(CCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)OC1=O)CC(C)O
InChIInChI=1S/C51H100N2O8/c1-5-8-11-14-17-20-23-26-33-45(55)41-52(40-44(4)54)38-31-29-36-48-50(58)61-49(51(59)60-48)37-30-32-39-53(42-46(56)34-27-24-21-18-15-12-9-6-2)43-47(57)35-28-25-22-19-16-13-10-7-3/h44-49,54-57H,5-43H2,1-4H3
InChIKeyRIHWLIYSXDYOCE-UHFFFAOYSA-N
MW869.37 g/mol
LogP10.82
Rot. Bonds45

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

3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione (PubChem CID 162020847) has the molecular formula C51H100N2O8 and a molecular weight of 869.37 g/mol. Its IUPAC name is 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione
PubChem CID162020847
Molecular FormulaC51H100N2O8
Molecular Weight869.37 g/mol
Exact Mass868.75
IUPAC Name3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione
SMILESCCCCCCCCCCC(O)CN(CCCCC1OC(=O)C(CCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)OC1=O)CC(C)O
InChIInChI=1S/C51H100N2O8/c1-5-8-11-14-17-20-23-26-33-45(55)41-52(40-44(4)54)38-31-29-36-48-50(58)61-49(51(59)60-48)37-30-32-39-53(42-46(56)34-27-24-21-18-15-12-9-6-2)43-47(57)35-28-25-22-19-16-13-10-7-3/h44-49,54-57H,5-43H2,1-4H3
InChIKeyRIHWLIYSXDYOCE-UHFFFAOYSA-N
XLogP10.82
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.37
LogP ≤ 510.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione
CID 130383917
(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
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol
CID 129387119
1-[2-hydroxyethyl(2-hydroxypropyl)amino]decan-2-ol
CID 155427539
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
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
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
CID 163747230
6-[4-[bis(2-hydroxypentadecyl)amino]butyl]-1-(2-hydroxypentadecyl)-3-[4-[2-hydroxypentadecyl(2-methylpentadecyl)amino]butyl]piperazine-2,5-dione;3-[4-[bis(2-hydroxypentadecyl)amino]butyl]-6-[4-[2-hydroxypentadecyl(2-methylpentadecyl)amino]butyl]piperazine-2,5-dione;6-[4-[bis(2-hydroxytetradecyl)amino]butyl]-3-[4-[2-hydroxypropyl(2-methyltetradecyl)amino]butyl]-1-(2-hydroxytetradecyl)piperazine-2,5-dione
CID 157070862

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione?
The IUPAC name of 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione (CID 162020847) is 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)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-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione is CCCCCCCCCCC(O)CN(CCCCC1OC(=O)C(CCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)OC1=O)CC(C)O.
What is the InChIKey of 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione?
The InChIKey is RIHWLIYSXDYOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H100N2O8/c1-5-8-11-14-17-20-23-26-33-45(55)41-52(40-44(4)54)38-31-29-36-48-50(58)61-49(51(59)60-48)37-30-32-39-53(42-46(56)34-27-24-21-18-15-12-9-6-2)43-47(57)35-28-25-22-19-16-13-10-7-3/h44-49,54-57H,5-43H2,1-4H3.
What are the key properties of 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione?
3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione has a molecular weight of 869.37 g/mol, XLogP of 10.82, 45 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione is sourced from PubChem (CID 162020847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).