2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate

C25H50N2O2 — CID 118631049

IUPAC2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(C)CCN(C)C
InChIInChI=1S/C25H50N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)29-24-23-27(4)22-21-26(2)3/h12-13H,5-11,14-24H2,1-4H3/b13-12-
InChIKeyJAFRQXHPKIAPGE-SEYXRHQNSA-N
MW410.69 g/mol
LogP6.06
Rot. Bonds21

About 2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate

2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate (PubChem CID 118631049) has the molecular formula C25H50N2O2 and a molecular weight of 410.69 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
PubChem CID118631049
Molecular FormulaC25H50N2O2
Molecular Weight410.69 g/mol
Exact Mass410.39
IUPAC Name2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(C)CCN(C)C
InChIInChI=1S/C25H50N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)29-24-23-27(4)22-21-26(2)3/h12-13H,5-11,14-24H2,1-4H3/b13-12-
InChIKeyJAFRQXHPKIAPGE-SEYXRHQNSA-N
XLogP6.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate
CID 153372699
2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 175136243
2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
CID 54611864
bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate
CID 87663821
tetracosyl (Z)-icos-11-enoate
CID 72710761
propyl (Z)-octadec-9-enoate
CID 5356106
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate (CID 118631049) is 2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(C)CCN(C)C.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate?
The InChIKey is JAFRQXHPKIAPGE-SEYXRHQNSA-N. The full InChI is InChI=1S/C25H50N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)29-24-23-27(4)22-21-26(2)3/h12-13H,5-11,14-24H2,1-4H3/b13-12-.
What are the key properties of 2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate?
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate has a molecular weight of 410.69 g/mol, XLogP of 6.06, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 118631049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).