N,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide

C13H16N4+2 — CID 102171629

IUPACN,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide
SMILESC[n+]1ccccc1N=CNc1cccc[n+]1C
InChIInChI=1S/C13H15N4/c1-16-9-5-3-7-12(16)14-11-15-13-8-4-6-10-17(13)2/h3-11H,1-2H3/q+1/p+1
InChIKeyVONDVTLQLJLREX-UHFFFAOYSA-O
MW228.30 g/mol
LogP1.11
Rot. Bonds3

About N,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide

N,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide (PubChem CID 102171629) has the molecular formula C13H16N4+2 and a molecular weight of 228.30 g/mol. Its IUPAC name is N,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide.

Molecular Properties

Compound NameN,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide
PubChem CID102171629
Molecular FormulaC13H16N4+2
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC NameN,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide
SMILESC[n+]1ccccc1N=CNc1cccc[n+]1C
InChIInChI=1S/C13H15N4/c1-16-9-5-3-7-12(16)14-11-15-13-8-4-6-10-17(13)2/h3-11H,1-2H3/q+1/p+1
InChIKeyVONDVTLQLJLREX-UHFFFAOYSA-O
XLogP1.11
TPSA32.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide?
The IUPAC name of N,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide (CID 102171629) is N,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide.
What is the SMILES notation for N,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide?
The canonical SMILES for N,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide is C[n+]1ccccc1N=CNc1cccc[n+]1C.
What is the InChIKey of N,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide?
The InChIKey is VONDVTLQLJLREX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15N4/c1-16-9-5-3-7-12(16)14-11-15-13-8-4-6-10-17(13)2/h3-11H,1-2H3/q+1/p+1.
What are the key properties of N,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide?
N,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide has a molecular weight of 228.30 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-methylpyridin-1-ium-2-yl)methanimidamide is sourced from PubChem (CID 102171629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).