2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate

C28H28N5O5Tb — CID 139087184

IUPAC2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate
SMILESO=[N+]([O-])[O-].[O-]c1ccccc1CN(CCN(Cc1ccccn1)Cc1ccccc1[O-])Cc1ccccn1.[Tb+3]
InChIInChI=1S/C28H30N4O2.NO3.Tb/c33-27-13-3-1-9-23(27)19-31(21-25-11-5-7-15-29-25)17-18-32(22-26-12-6-8-16-30-26)20-24-10-2-4-14-28(24)34;2-1(3)4;/h1-16,33-34H,17-22H2;;/q;-1;+3/p-2
InChIKeyZOWXFYNVYQPTRU-UHFFFAOYSA-L
MW673.49 g/mol
LogP3.09
Rot. Bonds11

About 2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate

2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate (PubChem CID 139087184) has the molecular formula C28H28N5O5Tb and a molecular weight of 673.49 g/mol. Its IUPAC name is 2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate.

Molecular Properties

Compound Name2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate
PubChem CID139087184
Molecular FormulaC28H28N5O5Tb
Molecular Weight673.49 g/mol
Exact Mass673.13
IUPAC Name2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate
SMILESO=[N+]([O-])[O-].[O-]c1ccccc1CN(CCN(Cc1ccccn1)Cc1ccccc1[O-])Cc1ccccn1.[Tb+3]
InChIInChI=1S/C28H30N4O2.NO3.Tb/c33-27-13-3-1-9-23(27)19-31(21-25-11-5-7-15-29-25)17-18-32(22-26-12-6-8-16-30-26)20-24-10-2-4-14-28(24)34;2-1(3)4;/h1-16,33-34H,17-22H2;;/q;-1;+3/p-2
InChIKeyZOWXFYNVYQPTRU-UHFFFAOYSA-L
XLogP3.09
TPSA144.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate?
The IUPAC name of 2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate (CID 139087184) is 2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate.
What is the SMILES notation for 2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate?
The canonical SMILES for 2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate is O=[N+]([O-])[O-].[O-]c1ccccc1CN(CCN(Cc1ccccn1)Cc1ccccc1[O-])Cc1ccccn1.[Tb+3].
What is the InChIKey of 2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate?
The InChIKey is ZOWXFYNVYQPTRU-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H30N4O2.NO3.Tb/c33-27-13-3-1-9-23(27)19-31(21-25-11-5-7-15-29-25)17-18-32(22-26-12-6-8-16-30-26)20-24-10-2-4-14-28(24)34;2-1(3)4;/h1-16,33-34H,17-22H2;;/q;-1;+3/p-2.
What are the key properties of 2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate?
2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate has a molecular weight of 673.49 g/mol, XLogP of 3.09, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;terbium(3+);nitrate is sourced from PubChem (CID 139087184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).