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

C20H25N5O4Tb+3 — CID 134817533

IUPAC6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
SMILESO=C(O)c1cccc(CN2CCNCCN(Cc3cccc(C(=O)O)n3)CC2)n1.[Tb+3]
InChIInChI=1S/C20H25N5O4.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;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+3
InChIKeyNSZBCEMQTSVPAH-UHFFFAOYSA-N
MW558.38 g/mol
LogP0.78
Rot. Bonds6

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

6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+) (PubChem CID 134817533) has the molecular formula C20H25N5O4Tb+3 and a molecular weight of 558.38 g/mol. Its IUPAC name is 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+).

Molecular Properties

Compound Name6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
PubChem CID134817533
Molecular FormulaC20H25N5O4Tb+3
Molecular Weight558.38 g/mol
Exact Mass558.11
IUPAC Name6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
SMILESO=C(O)c1cccc(CN2CCNCCN(Cc3cccc(C(=O)O)n3)CC2)n1.[Tb+3]
InChIInChI=1S/C20H25N5O4.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;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+3
InChIKeyNSZBCEMQTSVPAH-UHFFFAOYSA-N
XLogP0.78
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.38
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)?
The IUPAC name of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+) (CID 134817533) is 6-[[4-[(6-carboxy-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-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)?
The canonical SMILES for 6-[[4-[(6-carboxy-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-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)?
The InChIKey is NSZBCEMQTSVPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4.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;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+3.
What are the key properties of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)?
6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+) has a molecular weight of 558.38 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+) is sourced from PubChem (CID 134817533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).