2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+)

C20H33Gd2N8O7+2 — CID 158691902

About 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+)

2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+) (PubChem CID 158691902) has the molecular formula C20H33Gd2N8O7+2 and a molecular weight of 812.03 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+)
• PubChem CID: 158691902
• Molecular Formula: C20H33Gd2N8O7+2
• Molecular Weight: 812.03 g/mol
• Exact Mass: 813.09
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+)
• SMILES: Cn1cc(CNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)nn1.[Gd+3].[Gd]
• InChI: InChI=1S/C20H34N8O7.2Gd/c1-24-11-16(22-23-24)10-21-17(29)12-25-2-4-26(13-18(30)31)6-8-28(15-20(34)35)9-7-27(5-3-25)14-19(32)33;;/h11H,2-10,12-15H2,1H3,(H,21,29)(H,30,31)(H,32,33)(H,34,35);;/q;;+3/p-1
• InChIKey: DYKBDVWTIPTSPH-UHFFFAOYSA-M
• XLogP: -4.43
• TPSA: 187.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.03
LogP ≤ 5	-4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+)?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+) (CID 158691902) is 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+).

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+)?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+) is Cn1cc(CNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)nn1.[Gd+3].[Gd].

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+)?

The InChIKey is DYKBDVWTIPTSPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34N8O7.2Gd/c1-24-11-16(22-23-24)10-21-17(29)12-25-2-4-26(13-18(30)31)6-8-28(15-20(34)35)9-7-27(5-3-25)14-19(32)33;;/h11H,2-10,12-15H2,1H3,(H,21,29)(H,30,31)(H,32,33)(H,34,35);;/q;;+3/p-1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+)?

2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+) has a molecular weight of 812.03 g/mol, XLogP of -4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium;gadolinium(3+) is sourced from PubChem (CID 158691902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).