6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid

C26H28N10O8 — CID 122398446

About 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid

6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 122398446) has the molecular formula C26H28N10O8 and a molecular weight of 608.57 g/mol. Its IUPAC name is 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 122398446
• Molecular Formula: C26H28N10O8
• Molecular Weight: 608.57 g/mol
• Exact Mass: 608.21
• IUPAC Name: 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cccc(CN(CCN(CCn2ccnc2[N+](=O)[O-])Cc2cccc(C(=O)O)n2)CCn2ccnc2[N+](=O)[O-])n1
• InChI: InChI=1S/C26H28N10O8/c37-23(38)21-5-1-3-19(29-21)17-31(13-15-33-9-7-27-25(33)35(41)42)11-12-32(14-16-34-10-8-28-26(34)36(43)44)18-20-4-2-6-22(30-20)24(39)40/h1-10H,11-18H2,(H,37,38)(H,39,40)
• InChIKey: OSOTWHTWWNXROD-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 228.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid (CID 122398446) is 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN(CCN(CCn2ccnc2[N+](=O)[O-])Cc2cccc(C(=O)O)n2)CCn2ccnc2[N+](=O)[O-])n1.

What is the InChIKey of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is OSOTWHTWWNXROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N10O8/c37-23(38)21-5-1-3-19(29-21)17-31(13-15-33-9-7-27-25(33)35(41)42)11-12-32(14-16-34-10-8-28-26(34)36(43)44)18-20-4-2-6-22(30-20)24(39)40/h1-10H,11-18H2,(H,37,38)(H,39,40).

What are the key properties of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid?

6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 608.57 g/mol, XLogP of 1.79, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122398446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).