3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one

C54H108N2O5 — CID 71555935

IUPAC3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one
SMILESCCCCCCCCCCC(O)CN(CCCCC1C(=O)OC(CCCCCCCCCC)CN1CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C54H108N2O5/c1-5-9-13-17-21-25-29-33-39-49(57)45-55(46-50(58)40-34-30-26-22-18-14-10-6-2)44-38-37-43-53-54(60)61-52(42-36-32-28-24-20-16-12-8-4)48-56(53)47-51(59)41-35-31-27-23-19-15-11-7-3/h49-53,57-59H,5-48H2,1-4H3
InChIKeyRKWPCIWHXQAQHY-UHFFFAOYSA-N
MW865.47 g/mol
LogP14.26
Rot. Bonds47

About 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one

3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one (PubChem CID 71555935) has the molecular formula C54H108N2O5 and a molecular weight of 865.47 g/mol. Its IUPAC name is 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one.

Molecular Properties

Compound Name3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one
PubChem CID71555935
Molecular FormulaC54H108N2O5
Molecular Weight865.47 g/mol
Exact Mass864.83
IUPAC Name3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one
SMILESCCCCCCCCCCC(O)CN(CCCCC1C(=O)OC(CCCCCCCCCC)CN1CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C54H108N2O5/c1-5-9-13-17-21-25-29-33-39-49(57)45-55(46-50(58)40-34-30-26-22-18-14-10-6-2)44-38-37-43-53-54(60)61-52(42-36-32-28-24-20-16-12-8-4)48-56(53)47-51(59)41-35-31-27-23-19-15-11-7-3/h49-53,57-59H,5-48H2,1-4H3
InChIKeyRKWPCIWHXQAQHY-UHFFFAOYSA-N
XLogP14.26
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.47
LogP ≤ 514.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one
CID 71555105
3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione
CID 162020847
6-decyl-3-[[4-(2-hydroxydodecoxy)phenyl]methyl]-4-(2-hydroxydodecyl)morpholin-2-one;6-decyl-4-(2-hydroxydodecyl)-3-[(4-hydroxyphenyl)methyl]morpholin-2-one;methane
CID 161061669
3,6-bis[4-[bis(2-hydroxyundecyl)amino]butyl]-1-(2-hydroxyundecyl)piperazine-2,5-dione;3,6-bis[4-[bis(2-hydroxyundecyl)amino]butyl]piperazine-2,5-dione
CID 161002403
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione
CID 130383917
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
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
1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
CID 162693417
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one?
The IUPAC name of 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one (CID 71555935) is 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one.
What is the SMILES notation for 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one?
The canonical SMILES for 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one is CCCCCCCCCCC(O)CN(CCCCC1C(=O)OC(CCCCCCCCCC)CN1CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC.
What is the InChIKey of 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one?
The InChIKey is RKWPCIWHXQAQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H108N2O5/c1-5-9-13-17-21-25-29-33-39-49(57)45-55(46-50(58)40-34-30-26-22-18-14-10-6-2)44-38-37-43-53-54(60)61-52(42-36-32-28-24-20-16-12-8-4)48-56(53)47-51(59)41-35-31-27-23-19-15-11-7-3/h49-53,57-59H,5-48H2,1-4H3.
What are the key properties of 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one?
3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one has a molecular weight of 865.47 g/mol, XLogP of 14.26, 47 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one is sourced from PubChem (CID 71555935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).