6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)

C20H27N5O4Tb+3 — CID 134817542

About 6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)

6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+) (PubChem CID 134817542) has the molecular formula C20H27N5O4Tb+3 and a molecular weight of 560.39 g/mol. Its IUPAC name is 6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+).

Molecular Properties

• Compound Name: 6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
• PubChem CID: 134817542
• Molecular Formula: C20H27N5O4Tb+3
• Molecular Weight: 560.39 g/mol
• Exact Mass: 560.13
• IUPAC Name: 6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
• SMILES: O=C(O)c1cccc(CN2CCNCCN(Cc3cccc(C(O)O)n3)CC2)n1.[Tb+3]
• InChI: InChI=1S/C20H27N5O4.Tb/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,19,21,26-27H,7-14H2,(H,28,29);/q;+3
• InChIKey: SVQYQDGWZBEMIZ-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 122.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.39
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)?

The IUPAC name of 6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+) (CID 134817542) is 6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+).

What is the SMILES notation for 6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)?

The canonical SMILES for 6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+) is O=C(O)c1cccc(CN2CCNCCN(Cc3cccc(C(O)O)n3)CC2)n1.[Tb+3].

What is the InChIKey of 6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)?

The InChIKey is SVQYQDGWZBEMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4.Tb/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,19,21,26-27H,7-14H2,(H,28,29);/q;+3.

What are the key properties of 6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)?

6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+) has a molecular weight of 560.39 g/mol, XLogP of 0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[6-(dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+) is sourced from PubChem (CID 134817542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).