acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate

C23H54GdN5O13Si — CID 173127362

About acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate

acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate (PubChem CID 173127362) has the molecular formula C23H54GdN5O13Si and a molecular weight of 794.04 g/mol. Its IUPAC name is acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate.

Molecular Properties

• Compound Name: acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate
• PubChem CID: 173127362
• Molecular Formula: C23H54GdN5O13Si
• Molecular Weight: 794.04 g/mol
• Exact Mass: 794.27
• IUPAC Name: acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate
• SMILES: CC(=O)O.CC(=O)O.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CO[Si](CCCN)(OC)OCCCCN.NCCNCCN.[Gd+3]
• InChI: InChI=1S/C9H24N2O3Si.C4H13N3.5C2H4O2.Gd/c1-12-15(13-2,9-5-7-11)14-8-4-3-6-10;5-1-3-7-4-2-6;5*1-2(3)4;/h3-11H2,1-2H3;7H,1-6H2;5*1H3,(H,3,4);/q;;;;;;;+3/p-3
• InChIKey: CVSKYKSECHRKBH-UHFFFAOYSA-K
• XLogP: -4.73
• TPSA: 338.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.04
LogP ≤ 5	-4.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate?

The IUPAC name of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate (CID 173127362) is acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate.

What is the SMILES notation for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate?

The canonical SMILES for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate is CC(=O)O.CC(=O)O.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CO[Si](CCCN)(OC)OCCCCN.NCCNCCN.[Gd+3].

What is the InChIKey of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate?

The InChIKey is CVSKYKSECHRKBH-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H24N2O3Si.C4H13N3.5C2H4O2.Gd/c1-12-15(13-2,9-5-7-11)14-8-4-3-6-10;5-1-3-7-4-2-6;5*1-2(3)4;/h3-11H2,1-2H3;7H,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;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate?

acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate has a molecular weight of 794.04 g/mol, XLogP of -4.73, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;4-[3-aminopropyl(dimethoxy)silyl]oxybutan-1-amine;gadolinium(3+);triacetate is sourced from PubChem (CID 173127362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).