2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

C19H37GdN4O5+2 — CID 158936232

About 2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (PubChem CID 158936232) has the molecular formula C19H37GdN4O5+2 and a molecular weight of 558.78 g/mol. Its IUPAC name is 2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• PubChem CID: 158936232
• Molecular Formula: C19H37GdN4O5+2
• Molecular Weight: 558.78 g/mol
• Exact Mass: 559.20
• IUPAC Name: 2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• SMILES: CCN1CCN(CC)CCN(CC(O)OCC(C)=O)CCN(CC(=O)[O-])CC1.[Gd+3]
• InChI: InChI=1S/C19H38N4O5.Gd/c1-4-20-6-7-21(5-2)9-11-23(15-19(27)28-16-17(3)24)13-12-22(10-8-20)14-18(25)26;/h19,27H,4-16H2,1-3H3,(H,25,26);/q;+3/p-1
• InChIKey: JJRJXXLEEODHOO-UHFFFAOYSA-M
• XLogP: -2.08
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.78
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The IUPAC name of 2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (CID 158936232) is 2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

What is the SMILES notation for 2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The canonical SMILES for 2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is CCN1CCN(CC)CCN(CC(O)OCC(C)=O)CCN(CC(=O)[O-])CC1.[Gd+3].

What is the InChIKey of 2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The InChIKey is JJRJXXLEEODHOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H38N4O5.Gd/c1-4-20-6-7-21(5-2)9-11-23(15-19(27)28-16-17(3)24)13-12-22(10-8-20)14-18(25)26;/h19,27H,4-16H2,1-3H3,(H,25,26);/q;+3/p-1.

What are the key properties of 2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) has a molecular weight of 558.78 g/mol, XLogP of -2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 158936232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).