tris(2-aminoethanol);2-(dodecylamino)propanoic acid

C21H52N4O5 — CID 173055102

IUPACtris(2-aminoethanol);2-(dodecylamino)propanoic acid
SMILESCCCCCCCCCCCCNC(C)C(=O)O.NCCO.NCCO.NCCO
InChIInChI=1S/C15H31NO2.3C2H7NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15(17)18;3*3-1-2-4/h14,16H,3-13H2,1-2H3,(H,17,18);3*4H,1-3H2
InChIKeySEWUIKPYXQAAIB-UHFFFAOYSA-N
MW440.67 g/mol
LogP0.78
Rot. Bonds16

About tris(2-aminoethanol);2-(dodecylamino)propanoic acid

tris(2-aminoethanol);2-(dodecylamino)propanoic acid (PubChem CID 173055102) has the molecular formula C21H52N4O5 and a molecular weight of 440.67 g/mol. Its IUPAC name is tris(2-aminoethanol);2-(dodecylamino)propanoic acid.

Molecular Properties

Compound Nametris(2-aminoethanol);2-(dodecylamino)propanoic acid
PubChem CID173055102
Molecular FormulaC21H52N4O5
Molecular Weight440.67 g/mol
Exact Mass440.39
IUPAC Nametris(2-aminoethanol);2-(dodecylamino)propanoic acid
SMILESCCCCCCCCCCCCNC(C)C(=O)O.NCCO.NCCO.NCCO
InChIInChI=1S/C15H31NO2.3C2H7NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15(17)18;3*3-1-2-4/h14,16H,3-13H2,1-2H3,(H,17,18);3*4H,1-3H2
InChIKeySEWUIKPYXQAAIB-UHFFFAOYSA-N
XLogP0.78
TPSA188.08 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 50.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(dodecylamino)propanoic acid;hydrazine
CID 174949579
2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
CID 162321120
CID 162321120
2-(pentylamino)propanoic acid
CID 43467235
sodium;hydride;methane;2-(pentylamino)propanoic acid
CID 174916781
(2S)-2-(4-aminobutylamino)propanoic acid
CID 45082347
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952
methyl 2-(octylamino)propanoate
CID 60780709
methyl 2-(tetradecylamino)propanoate
CID 174995791
2-(2-aminoethylamino)propanoic acid;hydrochloride
CID 175693508

Frequently Asked Questions

What is the IUPAC name of tris(2-aminoethanol);2-(dodecylamino)propanoic acid?
The IUPAC name of tris(2-aminoethanol);2-(dodecylamino)propanoic acid (CID 173055102) is tris(2-aminoethanol);2-(dodecylamino)propanoic acid.
What is the SMILES notation for tris(2-aminoethanol);2-(dodecylamino)propanoic acid?
The canonical SMILES for tris(2-aminoethanol);2-(dodecylamino)propanoic acid is CCCCCCCCCCCCNC(C)C(=O)O.NCCO.NCCO.NCCO.
What is the InChIKey of tris(2-aminoethanol);2-(dodecylamino)propanoic acid?
The InChIKey is SEWUIKPYXQAAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2.3C2H7NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15(17)18;3*3-1-2-4/h14,16H,3-13H2,1-2H3,(H,17,18);3*4H,1-3H2.
What are the key properties of tris(2-aminoethanol);2-(dodecylamino)propanoic acid?
tris(2-aminoethanol);2-(dodecylamino)propanoic acid has a molecular weight of 440.67 g/mol, XLogP of 0.78, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-aminoethanol);2-(dodecylamino)propanoic acid is sourced from PubChem (CID 173055102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).