2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate

C28H69N5O7 — CID 158624766

IUPAC2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.NCCNCCO
InChIInChI=1S/3C6H15N.C4H12N2O.3C2H4O2/c3*1-4-7(5-2)6-3;5-1-2-6-3-4-7;3*1-2(3)4/h3*4-6H2,1-3H3;6-7H,1-5H2;3*1H3,(H,3,4)
InChIKeyAHMNRCPUNVYXRD-UHFFFAOYSA-N
MW587.89 g/mol
LogP-5.41
Rot. Bonds13

About 2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate

2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate (PubChem CID 158624766) has the molecular formula C28H69N5O7 and a molecular weight of 587.89 g/mol. Its IUPAC name is 2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate.

Molecular Properties

Compound Name2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate
PubChem CID158624766
Molecular FormulaC28H69N5O7
Molecular Weight587.89 g/mol
Exact Mass587.52
IUPAC Name2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.NCCNCCO
InChIInChI=1S/3C6H15N.C4H12N2O.3C2H4O2/c3*1-4-7(5-2)6-3;5-1-2-6-3-4-7;3*1-2(3)4/h3*4-6H2,1-3H3;6-7H,1-5H2;3*1H3,(H,3,4)
InChIKeyAHMNRCPUNVYXRD-UHFFFAOYSA-N
XLogP-5.41
TPSA191.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.89
LogP ≤ 5-5.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

trisodium;2-(2-aminoethylamino)ethanol;triacetate;hydrate
CID 172795947
acetic acid;2-(2-aminoethylamino)ethanol
CID 87485806
N'-(2-aminoethyl)ethane-1,2-diamine;cobalt(2+);acetate
CID 23344028
pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate
CID 173203921
2-(2-aminoethylamino)ethanol;oxalate;silver
CID 88784741
CID 173081890
CID 173081890
azanium;N'-(2-aminoethyl)ethane-1,2-diamine;iron(4+);pentaacetate
CID 157360906
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate
CID 158309087
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate
CID 172701648
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol
CID 19827531
tris(2-(2-aminoethylamino)ethanol);titanium
CID 172707183
2-(2-aminoethylamino)ethanol;butanoic acid
CID 161214236

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate?
The IUPAC name of 2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate (CID 158624766) is 2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate.
What is the SMILES notation for 2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate?
The canonical SMILES for 2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.NCCNCCO.
What is the InChIKey of 2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate?
The InChIKey is AHMNRCPUNVYXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H15N.C4H12N2O.3C2H4O2/c3*1-4-7(5-2)6-3;5-1-2-6-3-4-7;3*1-2(3)4/h3*4-6H2,1-3H3;6-7H,1-5H2;3*1H3,(H,3,4).
What are the key properties of 2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate?
2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate has a molecular weight of 587.89 g/mol, XLogP of -5.41, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate is sourced from PubChem (CID 158624766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).