acetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium

C14H27GdN3O10-6 — CID 87275833

IUPACacetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium
SMILES[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[Gd].[NH-]CCNCCN
InChIInChI=1S/C4H12N3.5C2H3O2.Gd/c5-1-3-7-4-2-6;5*1-2(3)4;/h5,7H,1-4,6H2;5*1H2,(H,3,4);/q6*-1;
InChIKeyCTRLWNGSAAQQDQ-UHFFFAOYSA-N
MW554.63 g/mol
LogP-0.89
Rot. Bonds4

About acetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium

acetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium (PubChem CID 87275833) has the molecular formula C14H27GdN3O10-6 and a molecular weight of 554.63 g/mol. Its IUPAC name is acetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium.

Molecular Properties

Compound Nameacetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium
PubChem CID87275833
Molecular FormulaC14H27GdN3O10-6
Molecular Weight554.63 g/mol
Exact Mass555.10
IUPAC Nameacetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium
SMILES[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[Gd].[NH-]CCNCCN
InChIInChI=1S/C4H12N3.5C2H3O2.Gd/c5-1-3-7-4-2-6;5*1-2(3)4;/h5,7H,1-4,6H2;5*1H2,(H,3,4);/q6*-1;
InChIKeyCTRLWNGSAAQQDQ-UHFFFAOYSA-N
XLogP-0.89
TPSA248.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 5-0.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylazanide;iridium
CID 176691304
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;carbamic acid
CID 158173045
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
N'-(2-aminoethyl)ethane-1,2-diamine;bis(butanedioic acid)
CID 87573177
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate
CID 173303961
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
acetic acid;2-(2-aminoethylamino)ethanol
CID 87485806
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate
CID 158309087
2-(2-aminoethylamino)ethylazanide;methanone;ruthenium monohydride;triphenylphosphanium;chloride
CID 162302385
acetic acid;copper;ethane-1,2-diamine
CID 155386634
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium?
The IUPAC name of acetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium (CID 87275833) is acetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium.
What is the SMILES notation for acetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium?
The canonical SMILES for acetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium is [CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[Gd].[NH-]CCNCCN.
What is the InChIKey of acetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium?
The InChIKey is CTRLWNGSAAQQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N3.5C2H3O2.Gd/c5-1-3-7-4-2-6;5*1-2(3)4;/h5,7H,1-4,6H2;5*1H2,(H,3,4);/q6*-1;.
What are the key properties of acetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium?
acetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium has a molecular weight of 554.63 g/mol, XLogP of -0.89, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(2-aminoethylamino)ethylazanide;gadolinium is sourced from PubChem (CID 87275833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).