N'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate

C59H128N8O20 — CID 158460384

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.NCCNCCN
InChIInChI=1S/5C9H19NO2.C4H13N3.5C2H4O2/c5*1-8(2)5-7(11)6-9(3,4)10(8)12;5-1-3-7-4-2-6;5*1-2(3)4/h5*7,11-12H,5-6H2,1-4H3;7H,1-6H2;5*1H3,(H,3,4)
InChIKeyHFCDGKVXLANENX-UHFFFAOYSA-N
MW1269.71 g/mol
LogP-7.86
Rot. Bonds4

About N'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate

N'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate (PubChem CID 158460384) has the molecular formula C59H128N8O20 and a molecular weight of 1269.71 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate
PubChem CID158460384
Molecular FormulaC59H128N8O20
Molecular Weight1269.71 g/mol
Exact Mass1268.92
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.NCCNCCN
InChIInChI=1S/5C9H19NO2.C4H13N3.5C2H4O2/c5*1-8(2)5-7(11)6-9(3,4)10(8)12;5-1-3-7-4-2-6;5*1-2(3)4/h5*7,11-12H,5-6H2,1-4H3;7H,1-6H2;5*1H3,(H,3,4)
InChIKeyHFCDGKVXLANENX-UHFFFAOYSA-N
XLogP-7.86
TPSA489.22 Ų
H-Bond Donors18
H-Bond Acceptors23
Rotatable Bonds4
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.71
LogP ≤ 5-7.86
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Related Compounds

pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate
CID 173203921
N'-(2-aminoethyl)ethane-1,2-diamine;cobalt(2+);acetate
CID 23344028
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
trisodium;2-(2-aminoethylamino)ethanol;triacetate;hydrate
CID 172795947
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate
CID 172701648
2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate
CID 158624766
acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
acetic acid;2-(2-aminoethylamino)ethanol
CID 87485806
bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate)
CID 139891705

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate (CID 158460384) is N'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.NCCNCCN.
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate?
The InChIKey is HFCDGKVXLANENX-UHFFFAOYSA-N. The full InChI is InChI=1S/5C9H19NO2.C4H13N3.5C2H4O2/c5*1-8(2)5-7(11)6-9(3,4)10(8)12;5-1-3-7-4-2-6;5*1-2(3)4/h5*7,11-12H,5-6H2,1-4H3;7H,1-6H2;5*1H3,(H,3,4).
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate?
N'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate has a molecular weight of 1269.71 g/mol, XLogP of -7.86, 4 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)ethane-1,2-diamine;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);pentaacetate is sourced from PubChem (CID 158460384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).