2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium

C29H34GdN3O14P-4 — CID 161139119

About 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium

2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium (PubChem CID 161139119) has the molecular formula C29H34GdN3O14P-4 and a molecular weight of 836.82 g/mol. Its IUPAC name is 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium.

Molecular Properties

• Compound Name: 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium
• PubChem CID: 161139119
• Molecular Formula: C29H34GdN3O14P-4
• Molecular Weight: 836.82 g/mol
• Exact Mass: 837.10
• IUPAC Name: 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium
• SMILES: O=C([O-])CN(CCN(CC(=O)O)CC(COP(=O)([O-])OCCc1ccc(-c2ccccc2)cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O.[Gd]
• InChI: InChI=1S/C29H38N3O14P.Gd/c33-25(34)15-30(11-12-31(16-26(35)36)17-27(37)38)14-24(32(18-28(39)40)19-29(41)42)20-46-47(43,44)45-13-10-21-6-8-23(9-7-21)22-4-2-1-3-5-22;/h1-9,24H,10-20H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);/p-4
• InChIKey: UNESHNXMNARMPU-UHFFFAOYSA-J
• XLogP: -3.91
• TPSA: 263.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.82
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium?

The IUPAC name of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium (CID 161139119) is 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium.

What is the SMILES notation for 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium?

The canonical SMILES for 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium is O=C([O-])CN(CCN(CC(=O)O)CC(COP(=O)([O-])OCCc1ccc(-c2ccccc2)cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O.[Gd].

What is the InChIKey of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium?

The InChIKey is UNESHNXMNARMPU-UHFFFAOYSA-J. The full InChI is InChI=1S/C29H38N3O14P.Gd/c33-25(34)15-30(11-12-31(16-26(35)36)17-27(37)38)14-24(32(18-28(39)40)19-29(41)42)20-46-47(43,44)45-13-10-21-6-8-23(9-7-21)22-4-2-1-3-5-22;/h1-9,24H,10-20H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);/p-4.

What are the key properties of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium?

2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium has a molecular weight of 836.82 g/mol, XLogP of -3.91, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium is sourced from PubChem (CID 161139119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).