2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid

C24H50N2O7 — CID 175594555

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCC/N=C/CC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C15H29NO2.C6H15NO3.C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15(17)18;8-4-1-7(2-5-9)3-6-10;1-2-3(4)5/h14H,2-13H2,1H3,(H,17,18);8-10H,1-6H2;2H2,1H3,(H,4,5)/b16-14+;;
InChIKeyNGCPFTLXWRZAJB-UPONXUSQSA-N
MW478.67 g/mol
LogP3.20
Rot. Bonds20

About 2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid

2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid (PubChem CID 175594555) has the molecular formula C24H50N2O7 and a molecular weight of 478.67 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid
PubChem CID175594555
Molecular FormulaC24H50N2O7
Molecular Weight478.67 g/mol
Exact Mass478.36
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCC/N=C/CC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C15H29NO2.C6H15NO3.C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15(17)18;8-4-1-7(2-5-9)3-6-10;1-2-3(4)5/h14H,2-13H2,1H3,(H,17,18);8-10H,1-6H2;2H2,1H3,(H,4,5)/b16-14+;;
InChIKeyNGCPFTLXWRZAJB-UPONXUSQSA-N
XLogP3.20
TPSA150.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;3-nonyliminopropanoic acid;propanoic acid
CID 174050378
hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
CID 90146253
3-[hexyl(2-hydroxyethyl)amino]propanoic acid
CID 82329561
2-[2-hydroxyethyl(icosyl)amino]ethanol;tetradecanoic acid
CID 158492988
2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
CID 90146098
docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
CID 158369485
5-icosyliminopent-2-ene-1,3-diol
CID 175057844
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549
2-[2-hydroxyethyl(icosyl)amino]ethanol
CID 14389687
N,N-dibutylbutan-1-amine;propanoic acid
CID 173098736
octadecan-1-ol;propanoic acid
CID 158858583
decane;propanoic acid
CID 158826686

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid (CID 175594555) is 2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid is CCC(=O)O.CCCCCCCCCCCC/N=C/CC(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid?
The InChIKey is NGCPFTLXWRZAJB-UPONXUSQSA-N. The full InChI is InChI=1S/C15H29NO2.C6H15NO3.C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15(17)18;8-4-1-7(2-5-9)3-6-10;1-2-3(4)5/h14H,2-13H2,1H3,(H,17,18);8-10H,1-6H2;2H2,1H3,(H,4,5)/b16-14+;;.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid has a molecular weight of 478.67 g/mol, XLogP of 3.20, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecyliminopropanoic acid;propanoic acid is sourced from PubChem (CID 175594555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).