2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

C25H25N7O10 — CID 102310676

About 2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 102310676) has the molecular formula C25H25N7O10 and a molecular weight of 583.51 g/mol. Its IUPAC name is 2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 102310676
• Molecular Formula: C25H25N7O10
• Molecular Weight: 583.51 g/mol
• Exact Mass: 583.17
• IUPAC Name: 2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
• SMILES: Nc1cc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)nc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)c1[N+](=O)[O-]
• InChI: InChI=1S/C25H25N7O10/c26-16-7-19(17-5-1-3-14(27-17)8-30(10-20(33)34)11-21(35)36)29-24(25(16)32(41)42)18-6-2-4-15(28-18)9-31(12-22(37)38)13-23(39)40/h1-7H,8-13H2,(H2,26,29)(H,33,34)(H,35,36)(H,37,38)(H,39,40)
• InChIKey: QHROVODZECZOIR-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 263.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.51
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (CID 102310676) is 2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is Nc1cc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)nc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)c1[N+](=O)[O-].

What is the InChIKey of 2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?

The InChIKey is QHROVODZECZOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O10/c26-16-7-19(17-5-1-3-14(27-17)8-30(10-20(33)34)11-21(35)36)29-24(25(16)32(41)42)18-6-2-4-15(28-18)9-31(12-22(37)38)13-23(39)40/h1-7H,8-13H2,(H2,26,29)(H,33,34)(H,35,36)(H,37,38)(H,39,40).

What are the key properties of 2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?

2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 583.51 g/mol, XLogP of 0.64, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-amino-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-5-nitro-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 102310676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).