7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid

C25H48N6O10 — CID 59078133

About 7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid

7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid (PubChem CID 59078133) has the molecular formula C25H48N6O10 and a molecular weight of 592.69 g/mol. Its IUPAC name is 7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid.

Molecular Properties

• Compound Name: 7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
• PubChem CID: 59078133
• Molecular Formula: C25H48N6O10
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.34
• IUPAC Name: 7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
• SMILES: CNCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC1
• InChI: InChI=1S/C25H48N6O10/c1-26-4-2-14-39-16-18-41-19-17-40-15-3-5-27-22(32)20-28-6-7-29(21-23(33)34)9-11-31(25(37)38)13-12-30(10-8-28)24(35)36/h26H,2-21H2,1H3,(H,27,32)(H,33,34)(H,35,36)(H,37,38)
• InChIKey: SFYIPXHWZCOIAD-UHFFFAOYSA-N
• XLogP: -1.19
• TPSA: 193.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?

The IUPAC name of 7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid (CID 59078133) is 7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid.

What is the SMILES notation for 7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?

The canonical SMILES for 7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid is CNCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC1.

What is the InChIKey of 7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?

The InChIKey is SFYIPXHWZCOIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N6O10/c1-26-4-2-14-39-16-18-41-19-17-40-15-3-5-27-22(32)20-28-6-7-29(21-23(33)34)9-11-31(25(37)38)13-12-30(10-8-28)24(35)36/h26H,2-21H2,1H3,(H,27,32)(H,33,34)(H,35,36)(H,37,38).

What are the key properties of 7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?

7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid has a molecular weight of 592.69 g/mol, XLogP of -1.19, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid is sourced from PubChem (CID 59078133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).