acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate

C14H30GdN3O10 — CID 158309087

IUPACacetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate
SMILESCC(=O)O.CC(=O)O.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCNCCN.[Gd+3]
InChIInChI=1S/C4H13N3.5C2H4O2.Gd/c5-1-3-7-4-2-6;5*1-2(3)4;/h7H,1-6H2;5*1H3,(H,3,4);/q;;;;;;+3/p-3
InChIKeyGNLKWNDGIOCMRL-UHFFFAOYSA-K
MW557.66 g/mol
LogP-5.06
Rot. Bonds4

About acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate

acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate (PubChem CID 158309087) has the molecular formula C14H30GdN3O10 and a molecular weight of 557.66 g/mol. Its IUPAC name is acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate.

Molecular Properties

Compound Nameacetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate
PubChem CID158309087
Molecular FormulaC14H30GdN3O10
Molecular Weight557.66 g/mol
Exact Mass558.12
IUPAC Nameacetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate
SMILESCC(=O)O.CC(=O)O.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCNCCN.[Gd+3]
InChIInChI=1S/C4H13N3.5C2H4O2.Gd/c5-1-3-7-4-2-6;5*1-2(3)4;/h7H,1-6H2;5*1H3,(H,3,4);/q;;;;;;+3/p-3
InChIKeyGNLKWNDGIOCMRL-UHFFFAOYSA-K
XLogP-5.06
TPSA259.06 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 5-5.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate
CID 172701648
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-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate
CID 173303961
acetic acid;2-(2-aminoethylamino)ethanol
CID 87485806
trisodium;2-(2-aminoethylamino)ethanol;triacetate;hydrate
CID 172795947
acetic acid;N-[2-(2-aminoethylamino)ethyl]hydroxylamine
CID 158884370
acetic acid;N'-[2-[2-(ethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 22253788
CID 173081890
CID 173081890

Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate?
The IUPAC name of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate (CID 158309087) is acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate.
What is the SMILES notation for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate?
The canonical SMILES for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate is CC(=O)O.CC(=O)O.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCNCCN.[Gd+3].
What is the InChIKey of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate?
The InChIKey is GNLKWNDGIOCMRL-UHFFFAOYSA-K. The full InChI is InChI=1S/C4H13N3.5C2H4O2.Gd/c5-1-3-7-4-2-6;5*1-2(3)4;/h7H,1-6H2;5*1H3,(H,3,4);/q;;;;;;+3/p-3.
What are the key properties of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate?
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate has a molecular weight of 557.66 g/mol, XLogP of -5.06, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate is sourced from PubChem (CID 158309087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).