tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+)

C48H84GdN15O24 — CID 173123853

About tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+)

tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+) (PubChem CID 173123853) has the molecular formula C48H84GdN15O24 and a molecular weight of 1412.53 g/mol. Its IUPAC name is tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+).

Molecular Properties

• Compound Name: tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+)
• PubChem CID: 173123853
• Molecular Formula: C48H84GdN15O24
• Molecular Weight: 1412.53 g/mol
• Exact Mass: 1412.51
• IUPAC Name: tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+)
• SMILES: CN(CC(=O)O)C(=O)CNCCN(CCNCC(=O)N(C)CC(=O)O)CC(=O)[O-].CN(CC(=O)O)C(=O)CNCCN(CCNCC(=O)N(C)CC(=O)O)CC(=O)[O-].CN(CC(=O)O)C(=O)CNCCN(CCNCC(=O)N(C)CC(=O)O)CC(=O)[O-].[Gd+3]
• InChI: InChI=1S/3C16H29N5O8.Gd/c3*1-19(9-14(24)25)12(22)7-17-3-5-21(11-16(28)29)6-4-18-8-13(23)20(2)10-15(26)27;/h3*17-18H,3-11H2,1-2H3,(H,24,25)(H,26,27)(H,28,29);/q;;;+3/p-3
• InChIKey: CIZZKLNCARRKJK-UHFFFAOYSA-K
• XLogP: -14.09
• TPSA: 547.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 48
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.53
LogP ≤ 5	-14.09
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+)?

The IUPAC name of tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+) (CID 173123853) is tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+).

What is the SMILES notation for tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+)?

The canonical SMILES for tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+) is CN(CC(=O)O)C(=O)CNCCN(CCNCC(=O)N(C)CC(=O)O)CC(=O)[O-].CN(CC(=O)O)C(=O)CNCCN(CCNCC(=O)N(C)CC(=O)O)CC(=O)[O-].CN(CC(=O)O)C(=O)CNCCN(CCNCC(=O)N(C)CC(=O)O)CC(=O)[O-].[Gd+3].

What is the InChIKey of tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+)?

The InChIKey is CIZZKLNCARRKJK-UHFFFAOYSA-K. The full InChI is InChI=1S/3C16H29N5O8.Gd/c3*1-19(9-14(24)25)12(22)7-17-3-5-21(11-16(28)29)6-4-18-8-13(23)20(2)10-15(26)27;/h3*17-18H,3-11H2,1-2H3,(H,24,25)(H,26,27)(H,28,29);/q;;;+3/p-3.

What are the key properties of tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+)?

tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+) has a molecular weight of 1412.53 g/mol, XLogP of -14.09, 48 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-[bis[2-[[2-[carboxymethyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetate);gadolinium(3+) is sourced from PubChem (CID 173123853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).