2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+)

C29H43GdN4O11 — CID 174216464

About 2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+)

2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+) (PubChem CID 174216464) has the molecular formula C29H43GdN4O11 and a molecular weight of 780.93 g/mol. Its IUPAC name is 2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+)
• PubChem CID: 174216464
• Molecular Formula: C29H43GdN4O11
• Molecular Weight: 780.93 g/mol
• Exact Mass: 781.22
• IUPAC Name: 2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+)
• SMILES: CCOCCOc1ccc(CC(C(=O)O)N2CCN(CC(=O)[O-])CCN(C(COC)C(=O)[O-])CCN(CC(=O)[O-])CC2)cc1.[Gd+3]
• InChI: InChI=1S/C29H46N4O11.Gd/c1-3-43-16-17-44-23-6-4-22(5-7-23)18-24(28(38)39)32-12-8-30(19-26(34)35)10-14-33(25(21-42-2)29(40)41)15-11-31(9-13-32)20-27(36)37;/h4-7,24-25H,3,8-21H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41);/q;+3/p-3
• InChIKey: ZUFPOTPJFVLZQR-UHFFFAOYSA-K
• XLogP: -4.42
• TPSA: 198.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.93
LogP ≤ 5	-4.42
H-Bond Donors ≤ 5	1
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 2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+)?

The IUPAC name of 2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+) (CID 174216464) is 2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+).

What is the SMILES notation for 2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+)?

The canonical SMILES for 2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+) is CCOCCOc1ccc(CC(C(=O)O)N2CCN(CC(=O)[O-])CCN(C(COC)C(=O)[O-])CCN(CC(=O)[O-])CC2)cc1.[Gd+3].

What is the InChIKey of 2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+)?

The InChIKey is ZUFPOTPJFVLZQR-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H46N4O11.Gd/c1-3-43-16-17-44-23-6-4-22(5-7-23)18-24(28(38)39)32-12-8-30(19-26(34)35)10-14-33(25(21-42-2)29(40)41)15-11-31(9-13-32)20-27(36)37;/h4-7,24-25H,3,8-21H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41);/q;+3/p-3.

What are the key properties of 2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+)?

2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+) has a molecular weight of 780.93 g/mol, XLogP of -4.42, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+) is sourced from PubChem (CID 174216464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).