1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride

C11H14Cl2N4 — CID 46846155

IUPAC1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride
SMILESNc1cc[n+](C[n+]2ccc(N)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C11H12N4.2ClH/c12-10-1-5-14(6-2-10)9-15-7-3-11(13)4-8-15;;/h1-8,12-13H,9H2;2*1H
InChIKeyQXOOWOQKDLGVAN-UHFFFAOYSA-N
MW273.17 g/mol
LogP-6.06
Rot. Bonds2

About 1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride

1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride (PubChem CID 46846155) has the molecular formula C11H14Cl2N4 and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride.

Molecular Properties

Compound Name1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride
PubChem CID46846155
Molecular FormulaC11H14Cl2N4
Molecular Weight273.17 g/mol
Exact Mass272.06
IUPAC Name1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride
SMILESNc1cc[n+](C[n+]2ccc(N)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C11H12N4.2ClH/c12-10-1-5-14(6-2-10)9-15-7-3-11(13)4-8-15;;/h1-8,12-13H,9H2;2*1H
InChIKeyQXOOWOQKDLGVAN-UHFFFAOYSA-N
XLogP-6.06
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 5-6.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride?
The IUPAC name of 1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride (CID 46846155) is 1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride.
What is the SMILES notation for 1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride?
The canonical SMILES for 1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride is Nc1cc[n+](C[n+]2ccc(N)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride?
The InChIKey is QXOOWOQKDLGVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4.2ClH/c12-10-1-5-14(6-2-10)9-15-7-3-11(13)4-8-15;;/h1-8,12-13H,9H2;2*1H.
What are the key properties of 1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride?
1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride has a molecular weight of 273.17 g/mol, XLogP of -6.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride is sourced from PubChem (CID 46846155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).