6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid

C25H33BrN6O6 — CID 138673549

About 6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid

6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 138673549) has the molecular formula C25H33BrN6O6 and a molecular weight of 593.48 g/mol. Its IUPAC name is 6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 138673549
• Molecular Formula: C25H33BrN6O6
• Molecular Weight: 593.48 g/mol
• Exact Mass: 592.16
• IUPAC Name: 6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)CN1CCN(Cc2cccc(Br)n2)CCN(CC(=O)O)CCN(Cc2cccc(C(=O)O)n2)CC1
• InChI: InChI=1S/C25H33BrN6O6/c26-22-6-2-4-20(28-22)16-30-9-13-31(17-23(33)34)11-7-29(8-12-32(14-10-30)18-24(35)36)15-19-3-1-5-21(27-19)25(37)38/h1-6H,7-18H2,(H,33,34)(H,35,36)(H,37,38)
• InChIKey: MKTDCOYQGZUETK-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 150.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.48
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid (CID 138673549) is 6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid is O=C(O)CN1CCN(Cc2cccc(Br)n2)CCN(CC(=O)O)CCN(Cc2cccc(C(=O)O)n2)CC1.

What is the InChIKey of 6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is MKTDCOYQGZUETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN6O6/c26-22-6-2-4-20(28-22)16-30-9-13-31(17-23(33)34)11-7-29(8-12-32(14-10-30)18-24(35)36)15-19-3-1-5-21(27-19)25(37)38/h1-6H,7-18H2,(H,33,34)(H,35,36)(H,37,38).

What are the key properties of 6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid?

6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 593.48 g/mol, XLogP of 1.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7-[(6-bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 138673549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).