2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium

C21H34GdN8O6-2 — CID 58527237

About 2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium

2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium (PubChem CID 58527237) has the molecular formula C21H34GdN8O6-2 and a molecular weight of 651.80 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium.

Molecular Properties

• Compound Name: 2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
• PubChem CID: 58527237
• Molecular Formula: C21H34GdN8O6-2
• Molecular Weight: 651.80 g/mol
• Exact Mass: 652.19
• IUPAC Name: 2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
• SMILES: C=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCc2cn(C)nn2)CCN(CC(=O)O)CC1.[Gd]
• InChI: InChI=1S/C21H36N8O6.Gd/c1-17(30)12-26-3-7-28(15-20(32)33)9-5-27(6-10-29(8-4-26)16-21(34)35)14-19(31)22-11-18-13-25(2)24-23-18;/h13,30H,1,3-12,14-16H2,2H3,(H,22,31)(H,32,33)(H,34,35);/p-2
• InChIKey: OWRLXSQGSSRYGZ-UHFFFAOYSA-L
• XLogP: -4.64
• TPSA: 173.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	-4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium?

The IUPAC name of 2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium (CID 58527237) is 2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium.

What is the SMILES notation for 2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium?

The canonical SMILES for 2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium is C=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCc2cn(C)nn2)CCN(CC(=O)O)CC1.[Gd].

What is the InChIKey of 2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium?

The InChIKey is OWRLXSQGSSRYGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H36N8O6.Gd/c1-17(30)12-26-3-7-28(15-20(32)33)9-5-27(6-10-29(8-4-26)16-21(34)35)14-19(31)22-11-18-13-25(2)24-23-18;/h13,30H,1,3-12,14-16H2,2H3,(H,22,31)(H,32,33)(H,34,35);/p-2.

What are the key properties of 2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium?

2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium has a molecular weight of 651.80 g/mol, XLogP of -4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(carboxymethyl)-4-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-10-(2-oxidoprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium is sourced from PubChem (CID 58527237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).