2-[7-[1-carboxy-2-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

C27H39GdN4O10 — CID 174172195

About 2-[7-[1-carboxy-2-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

2-[7-[1-carboxy-2-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (PubChem CID 174172195) has the molecular formula C27H39GdN4O10 and a molecular weight of 736.88 g/mol. Its IUPAC name is 2-[7-[1-carboxy-2-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[7-[1-carboxy-2-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• PubChem CID: 174172195
• Molecular Formula: C27H39GdN4O10
• Molecular Weight: 736.88 g/mol
• Exact Mass: 737.19
• IUPAC Name: 2-[7-[1-carboxy-2-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• SMILES: CCOc1ccc(CCOCC(C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)cc1.[Gd+3]
• InChI: InChI=1S/C27H42N4O10.Gd/c1-2-41-22-5-3-21(4-6-22)7-16-40-20-23(27(38)39)31-14-12-29(18-25(34)35)10-8-28(17-24(32)33)9-11-30(13-15-31)19-26(36)37;/h3-6,23H,2,7-20H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39);/q;+3/p-3
• InChIKey: QCRKWTUFIQZKCK-UHFFFAOYSA-K
• XLogP: -4.43
• TPSA: 189.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.88
LogP ≤ 5	-4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The IUPAC name of 2-[7-[1-carboxy-2-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (CID 174172195) is 2-[7-[1-carboxy-2-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

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

The canonical SMILES for 2-[7-[1-carboxy-2-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is CCOc1ccc(CCOCC(C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)cc1.[Gd+3].

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

The InChIKey is QCRKWTUFIQZKCK-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H42N4O10.Gd/c1-2-41-22-5-3-21(4-6-22)7-16-40-20-23(27(38)39)31-14-12-29(18-25(34)35)10-8-28(17-24(32)33)9-11-30(13-15-31)19-26(36)37;/h3-6,23H,2,7-20H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39);/q;+3/p-3.

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

2-[7-[1-carboxy-2-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) has a molecular weight of 736.88 g/mol, XLogP of -4.43, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[1-carboxy-2-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 174172195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).