bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate

C28H54N2O6 — CID 87663821

IUPACbis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate
SMILESCN(CCO)CCOC(=O)CCCCCCC/C=C/CCCCCCCC(=O)OCCN(C)CCO
InChIInChI=1S/C28H54N2O6/c1-29(19-23-31)21-25-35-27(33)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-28(34)36-26-22-30(2)20-24-32/h3-4,31-32H,5-26H2,1-2H3/b4-3+
InChIKeyXNUPRPXYMWAFNN-ONEGZZNKSA-N
MW514.75 g/mol
LogP3.94
Rot. Bonds26

About bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate

bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate (PubChem CID 87663821) has the molecular formula C28H54N2O6 and a molecular weight of 514.75 g/mol. Its IUPAC name is bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate.

Molecular Properties

Compound Namebis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate
PubChem CID87663821
Molecular FormulaC28H54N2O6
Molecular Weight514.75 g/mol
Exact Mass514.40
IUPAC Namebis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate
SMILESCN(CCO)CCOC(=O)CCCCCCC/C=C/CCCCCCCC(=O)OCCN(C)CCO
InChIInChI=1S/C28H54N2O6/c1-29(19-23-31)21-25-35-27(33)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-28(34)36-26-22-30(2)20-24-32/h3-4,31-32H,5-26H2,1-2H3/b4-3+
InChIKeyXNUPRPXYMWAFNN-ONEGZZNKSA-N
XLogP3.94
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.75
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 53423503
2-[2-hydroxyethyl(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate;hydrochloride
CID 173188784
2-hydroxyethyl (Z)-undec-9-enoate
CID 89085780
2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
CID 54611864
bis(2-methoxyethyl) octadec-9-enedioate
CID 123139794
propan-1-ol;propyl octadec-9-enoate
CID 173390111
[2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 54424817
ethene;2-hydroxyethyl (Z)-octadec-9-enoate
CID 173424780

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate?
The IUPAC name of bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate (CID 87663821) is bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate.
What is the SMILES notation for bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate?
The canonical SMILES for bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate is CN(CCO)CCOC(=O)CCCCCCC/C=C/CCCCCCCC(=O)OCCN(C)CCO.
What is the InChIKey of bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate?
The InChIKey is XNUPRPXYMWAFNN-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H54N2O6/c1-29(19-23-31)21-25-35-27(33)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-28(34)36-26-22-30(2)20-24-32/h3-4,31-32H,5-26H2,1-2H3/b4-3+.
What are the key properties of bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate?
bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate has a molecular weight of 514.75 g/mol, XLogP of 3.94, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate is sourced from PubChem (CID 87663821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).