bis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate

C26H30Cl2N6O3 — CID 139166600

IUPACbis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate
SMILESC[n+]1cc2ccccn2c1-c1ccccn1.C[n+]1cc2ccccn2c1-c1ccccn1.O.O.O.[Cl-].[Cl-]
InChIInChI=1S/2C13H12N3.2ClH.3H2O/c2*1-15-10-11-6-3-5-9-16(11)13(15)12-7-2-4-8-14-12;;;;;/h2*2-10H,1H3;2*1H;3*1H2/q2*+1;;;;;/p-2
InChIKeyNPEBNXHZZKQQKG-UHFFFAOYSA-L
MW545.47 g/mol
LogP-4.81
Rot. Bonds2

About bis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate

bis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate (PubChem CID 139166600) has the molecular formula C26H30Cl2N6O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is bis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate.

Molecular Properties

Compound Namebis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate
PubChem CID139166600
Molecular FormulaC26H30Cl2N6O3
Molecular Weight545.47 g/mol
Exact Mass544.18
IUPAC Namebis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate
SMILESC[n+]1cc2ccccn2c1-c1ccccn1.C[n+]1cc2ccccn2c1-c1ccccn1.O.O.O.[Cl-].[Cl-]
InChIInChI=1S/2C13H12N3.2ClH.3H2O/c2*1-15-10-11-6-3-5-9-16(11)13(15)12-7-2-4-8-14-12;;;;;/h2*2-10H,1H3;2*1H;3*1H2/q2*+1;;;;;/p-2
InChIKeyNPEBNXHZZKQQKG-UHFFFAOYSA-L
XLogP-4.81
TPSA136.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 5-4.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate?
The IUPAC name of bis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate (CID 139166600) is bis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate.
What is the SMILES notation for bis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate?
The canonical SMILES for bis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate is C[n+]1cc2ccccn2c1-c1ccccn1.C[n+]1cc2ccccn2c1-c1ccccn1.O.O.O.[Cl-].[Cl-].
What is the InChIKey of bis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate?
The InChIKey is NPEBNXHZZKQQKG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H12N3.2ClH.3H2O/c2*1-15-10-11-6-3-5-9-16(11)13(15)12-7-2-4-8-14-12;;;;;/h2*2-10H,1H3;2*1H;3*1H2/q2*+1;;;;;/p-2.
What are the key properties of bis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate?
bis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate has a molecular weight of 545.47 g/mol, XLogP of -4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-3-pyridin-2-ylimidazo[1,5-a]pyridin-2-ium);dichloride;trihydrate is sourced from PubChem (CID 139166600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).