2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid

C27H54N2O6 — CID 6436478

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C21H39NO3.C6H15NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;8-4-1-7(2-5-9)3-6-10/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);8-10H,1-6H2/b11-10-;
InChIKeyFUUGOUJDTGRGMR-GMFCBQQYSA-N
MW502.74 g/mol
LogP3.83
Rot. Bonds23

About 2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid

2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid (PubChem CID 6436478) has the molecular formula C27H54N2O6 and a molecular weight of 502.74 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid
PubChem CID6436478
Molecular FormulaC27H54N2O6
Molecular Weight502.74 g/mol
Exact Mass502.40
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C21H39NO3.C6H15NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;8-4-1-7(2-5-9)3-6-10/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);8-10H,1-6H2/b11-10-;
InChIKeyFUUGOUJDTGRGMR-GMFCBQQYSA-N
XLogP3.83
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.74
LogP ≤ 53.83
H-Bond Donors ≤ 54
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

N-Oleoylglycine
CID 6436908
Oleoyl Sarcosine
CID 6912870
Oleic acid diethanolamide
CID 5371728
(9Z,12Z)-N,N-Bis(2-hydroxyethyl)octadeca-9,12-dien-1-amide
CID 9976267
N-Linoleoyl glycine
CID 6433346
Sodium Oleoyl Sarcosinate
CID 23665642
carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide
CID 20838693
Glycine, N-methyl-N-(1-oxo-9-octadecen-1-yl)-, sodium salt (1:1)
CID 23675452
Sodium (Z)-N-[2-[(2-hydroxyethyl)(1-oxo-9-octadecenyl)amino]ethyl]glycinate
CID 44147250
2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
CID 66556285
N-linolenoylglycine
CID 11515538
N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide
CID 42017

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid (CID 6436478) is 2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
The InChIKey is FUUGOUJDTGRGMR-GMFCBQQYSA-N. The full InChI is InChI=1S/C21H39NO3.C6H15NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;8-4-1-7(2-5-9)3-6-10/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);8-10H,1-6H2/b11-10-;.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid has a molecular weight of 502.74 g/mol, XLogP of 3.83, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid is sourced from PubChem (CID 6436478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).