2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+)

C19H19N3O6SV — CID 139150042

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+)
SMILESO=S(=O)([O-])O.[O-2].[O-]c1ccccc1CN(Cc1ccccn1)Cc1ccccn1.[V+4]
InChIInChI=1S/C19H19N3O.H2O4S.O.V/c23-19-10-2-1-7-16(19)13-22(14-17-8-3-5-11-20-17)15-18-9-4-6-12-21-18;1-5(2,3)4;;/h1-12,23H,13-15H2;(H2,1,2,3,4);;/q;;-2;+4/p-2
InChIKeyXHOBBEHFPRIMNA-UHFFFAOYSA-L
MW468.39 g/mol
LogP1.64
Rot. Bonds6

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+)

2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+) (PubChem CID 139150042) has the molecular formula C19H19N3O6SV and a molecular weight of 468.39 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+).

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+)
PubChem CID139150042
Molecular FormulaC19H19N3O6SV
Molecular Weight468.39 g/mol
Exact Mass468.04
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+)
SMILESO=S(=O)([O-])O.[O-2].[O-]c1ccccc1CN(Cc1ccccn1)Cc1ccccn1.[V+4]
InChIInChI=1S/C19H19N3O.H2O4S.O.V/c23-19-10-2-1-7-16(19)13-22(14-17-8-3-5-11-20-17)15-18-9-4-6-12-21-18;1-5(2,3)4;;/h1-12,23H,13-15H2;(H2,1,2,3,4);;/q;;-2;+4/p-2
InChIKeyXHOBBEHFPRIMNA-UHFFFAOYSA-L
XLogP1.64
TPSA158.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+)?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+) (CID 139150042) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+).
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+)?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+) is O=S(=O)([O-])O.[O-2].[O-]c1ccccc1CN(Cc1ccccn1)Cc1ccccn1.[V+4].
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+)?
The InChIKey is XHOBBEHFPRIMNA-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19N3O.H2O4S.O.V/c23-19-10-2-1-7-16(19)13-22(14-17-8-3-5-11-20-17)15-18-9-4-6-12-21-18;1-5(2,3)4;;/h1-12,23H,13-15H2;(H2,1,2,3,4);;/q;;-2;+4/p-2.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+)?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+) has a molecular weight of 468.39 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;hydrogen sulfate;oxygen(2-);vanadium(4+) is sourced from PubChem (CID 139150042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).