acetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide

C17H44GdN8O6 — CID 173335162

IUPACacetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide
SMILESCC(N)=O.CC(N)=O.CC(N)=O.CC(N)=O.COC(C)NC(C)=O.NCCNCCN.[Gd]
InChIInChI=1S/C5H11NO2.C4H13N3.4C2H5NO.Gd/c1-4(7)6-5(2)8-3;5-1-3-7-4-2-6;4*1-2(3)4;/h5H,1-3H3,(H,6,7);7H,1-6H2;4*1H3,(H2,3,4);
InChIKeyKWJAUGNNQXAEIB-UHFFFAOYSA-N
MW613.84 g/mol
LogP-3.43
Rot. Bonds6

About acetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide

acetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide (PubChem CID 173335162) has the molecular formula C17H44GdN8O6 and a molecular weight of 613.84 g/mol. Its IUPAC name is acetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide.

Molecular Properties

Compound Nameacetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide
PubChem CID173335162
Molecular FormulaC17H44GdN8O6
Molecular Weight613.84 g/mol
Exact Mass614.26
IUPAC Nameacetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide
SMILESCC(N)=O.CC(N)=O.CC(N)=O.CC(N)=O.COC(C)NC(C)=O.NCCNCCN.[Gd]
InChIInChI=1S/C5H11NO2.C4H13N3.4C2H5NO.Gd/c1-4(7)6-5(2)8-3;5-1-3-7-4-2-6;4*1-2(3)4;/h5H,1-3H3,(H,6,7);7H,1-6H2;4*1H3,(H2,3,4);
InChIKeyKWJAUGNNQXAEIB-UHFFFAOYSA-N
XLogP-3.43
TPSA274.76 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.84
LogP ≤ 5-3.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine
CID 174560246
N'-(2-aminoethyl)ethane-1,2-diamine;ethaneperoxoic acid
CID 157318736
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
methyl (2R)-2-acetamidopropanoate
CID 6951031
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate
CID 173303961
pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate
CID 173203921
N'-(2-aminoethyl)ethane-1,2-diamine;cobalt(2+);acetate
CID 23344028
(2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one
CID 89424554
propan-2-one;N'-(3-trimethoxysilylpropyl)ethane-1,2-diamine
CID 175097855
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;carbamic acid
CID 158173045

Frequently Asked Questions

What is the IUPAC name of acetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide?
The IUPAC name of acetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide (CID 173335162) is acetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide.
What is the SMILES notation for acetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide?
The canonical SMILES for acetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide is CC(N)=O.CC(N)=O.CC(N)=O.CC(N)=O.COC(C)NC(C)=O.NCCNCCN.[Gd].
What is the InChIKey of acetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide?
The InChIKey is KWJAUGNNQXAEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C4H13N3.4C2H5NO.Gd/c1-4(7)6-5(2)8-3;5-1-3-7-4-2-6;4*1-2(3)4;/h5H,1-3H3,(H,6,7);7H,1-6H2;4*1H3,(H2,3,4);.
What are the key properties of acetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide?
acetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide has a molecular weight of 613.84 g/mol, XLogP of -3.43, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium;N-(1-methoxyethyl)acetamide is sourced from PubChem (CID 173335162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).