bis[2-(dimethylamino)ethyl] octadec-9-enedioate

C26H50N2O4 — CID 123953757

IUPACbis[2-(dimethylamino)ethyl] octadec-9-enedioate
SMILESCN(C)CCOC(=O)CCCCCCCC=CCCCCCCCC(=O)OCCN(C)C
InChIInChI=1S/C26H50N2O4/c1-27(2)21-23-31-25(29)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-26(30)32-24-22-28(3)4/h5-6H,7-24H2,1-4H3
InChIKeyUFWUNPKOLFERLQ-UHFFFAOYSA-N
MW454.70 g/mol
LogP5.21
Rot. Bonds22

About bis[2-(dimethylamino)ethyl] octadec-9-enedioate

bis[2-(dimethylamino)ethyl] octadec-9-enedioate (PubChem CID 123953757) has the molecular formula C26H50N2O4 and a molecular weight of 454.70 g/mol. Its IUPAC name is bis[2-(dimethylamino)ethyl] octadec-9-enedioate.

Molecular Properties

Compound Namebis[2-(dimethylamino)ethyl] octadec-9-enedioate
PubChem CID123953757
Molecular FormulaC26H50N2O4
Molecular Weight454.70 g/mol
Exact Mass454.38
IUPAC Namebis[2-(dimethylamino)ethyl] octadec-9-enedioate
SMILESCN(C)CCOC(=O)CCCCCCCC=CCCCCCCCC(=O)OCCN(C)C
InChIInChI=1S/C26H50N2O4/c1-27(2)21-23-31-25(29)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-26(30)32-24-22-28(3)4/h5-6H,7-24H2,1-4H3
InChIKeyUFWUNPKOLFERLQ-UHFFFAOYSA-N
XLogP5.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate
CID 87663821
2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 175136243
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate
CID 167093433
2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 143847746
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
CID 54611864
bis(2-methoxyethyl) octadec-9-enedioate
CID 123139794
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 118084754
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate
CID 89285276

Frequently Asked Questions

What is the IUPAC name of bis[2-(dimethylamino)ethyl] octadec-9-enedioate?
The IUPAC name of bis[2-(dimethylamino)ethyl] octadec-9-enedioate (CID 123953757) is bis[2-(dimethylamino)ethyl] octadec-9-enedioate.
What is the SMILES notation for bis[2-(dimethylamino)ethyl] octadec-9-enedioate?
The canonical SMILES for bis[2-(dimethylamino)ethyl] octadec-9-enedioate is CN(C)CCOC(=O)CCCCCCCC=CCCCCCCCC(=O)OCCN(C)C.
What is the InChIKey of bis[2-(dimethylamino)ethyl] octadec-9-enedioate?
The InChIKey is UFWUNPKOLFERLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O4/c1-27(2)21-23-31-25(29)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-26(30)32-24-22-28(3)4/h5-6H,7-24H2,1-4H3.
What are the key properties of bis[2-(dimethylamino)ethyl] octadec-9-enedioate?
bis[2-(dimethylamino)ethyl] octadec-9-enedioate has a molecular weight of 454.70 g/mol, XLogP of 5.21, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(dimethylamino)ethyl] octadec-9-enedioate is sourced from PubChem (CID 123953757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).