3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium

C32H52GdN4O14 — CID 170648024

About 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium

3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium (PubChem CID 170648024) has the molecular formula C32H52GdN4O14 and a molecular weight of 874.03 g/mol. Its IUPAC name is 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium.

Molecular Properties

• Compound Name: 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium
• PubChem CID: 170648024
• Molecular Formula: C32H52GdN4O14
• Molecular Weight: 874.03 g/mol
• Exact Mass: 874.27
• IUPAC Name: 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium
• SMILES: CCOCCOCCOc1ccc(CC(C(=O)O)N2CCN(C(CO)C(=O)O)CCN(C(CO)C(=O)O)CCN(C(CO)C(=O)O)CC2)cc1.[Gd]
• InChI: InChI=1S/C32H52N4O14.Gd/c1-2-48-15-16-49-17-18-50-24-5-3-23(4-6-24)19-25(29(40)41)33-7-9-34(26(20-37)30(42)43)11-13-36(28(22-39)32(46)47)14-12-35(10-8-33)27(21-38)31(44)45;/h3-6,25-28,37-39H,2,7-22H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)
• InChIKey: IBMYHWDBYFSLPK-UHFFFAOYSA-N
• XLogP: -2.33
• TPSA: 250.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.03
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium?

The IUPAC name of 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium (CID 170648024) is 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium.

What is the SMILES notation for 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium?

The canonical SMILES for 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium is CCOCCOCCOc1ccc(CC(C(=O)O)N2CCN(C(CO)C(=O)O)CCN(C(CO)C(=O)O)CCN(C(CO)C(=O)O)CC2)cc1.[Gd].

What is the InChIKey of 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium?

The InChIKey is IBMYHWDBYFSLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N4O14.Gd/c1-2-48-15-16-49-17-18-50-24-5-3-23(4-6-24)19-25(29(40)41)33-7-9-34(26(20-37)30(42)43)11-13-36(28(22-39)32(46)47)14-12-35(10-8-33)27(21-38)31(44)45;/h3-6,25-28,37-39H,2,7-22H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);.

What are the key properties of 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium?

3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium has a molecular weight of 874.03 g/mol, XLogP of -2.33, 21 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium is sourced from PubChem (CID 170648024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).