2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium

C20H35GdN4O10-3 — CID 159015742

About 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium

2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium (PubChem CID 159015742) has the molecular formula C20H35GdN4O10-3 and a molecular weight of 648.77 g/mol. Its IUPAC name is 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium.

Molecular Properties

• Compound Name: 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium
• PubChem CID: 159015742
• Molecular Formula: C20H35GdN4O10-3
• Molecular Weight: 648.77 g/mol
• Exact Mass: 649.16
• IUPAC Name: 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium
• SMILES: CC(O)CN1CCN(C(CO)C(=O)[O-])CCN(C(CO)C(=O)[O-])CCN(C(CO)C(=O)[O-])CC1.[Gd]
• InChI: InChI=1S/C20H38N4O10.Gd/c1-14(28)10-21-2-4-22(15(11-25)18(29)30)6-8-24(17(13-27)20(33)34)9-7-23(5-3-21)16(12-26)19(31)32;/h14-17,25-28H,2-13H2,1H3,(H,29,30)(H,31,32)(H,33,34);/p-3
• InChIKey: JTBKOEDIXNUOSC-UHFFFAOYSA-K
• XLogP: -8.08
• TPSA: 214.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	-8.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium?

The IUPAC name of 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium (CID 159015742) is 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium.

What is the SMILES notation for 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium?

The canonical SMILES for 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium is CC(O)CN1CCN(C(CO)C(=O)[O-])CCN(C(CO)C(=O)[O-])CCN(C(CO)C(=O)[O-])CC1.[Gd].

What is the InChIKey of 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium?

The InChIKey is JTBKOEDIXNUOSC-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H38N4O10.Gd/c1-14(28)10-21-2-4-22(15(11-25)18(29)30)6-8-24(17(13-27)20(33)34)9-7-23(5-3-21)16(12-26)19(31)32;/h14-17,25-28H,2-13H2,1H3,(H,29,30)(H,31,32)(H,33,34);/p-3.

What are the key properties of 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium?

2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium has a molecular weight of 648.77 g/mol, XLogP of -8.08, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium is sourced from PubChem (CID 159015742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).