bis(6-methylpyridin-1-ium-2-amine) dibenzoate

C26H28N4O4 — CID 139198709

IUPACbis(6-methylpyridin-1-ium-2-amine) dibenzoate
SMILESCc1cccc(N)[nH+]1.Cc1cccc(N)[nH+]1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/2C7H6O2.2C6H8N2/c2*8-7(9)6-4-2-1-3-5-6;2*1-5-3-2-4-6(7)8-5/h2*1-5H,(H,8,9);2*2-4H,1H3,(H2,7,8)
InChIKeyWISTXUVDMJOYRS-UHFFFAOYSA-N
MW460.53 g/mol
LogP0.88
Rot. Bonds2

About bis(6-methylpyridin-1-ium-2-amine) dibenzoate

bis(6-methylpyridin-1-ium-2-amine) dibenzoate (PubChem CID 139198709) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is bis(6-methylpyridin-1-ium-2-amine) dibenzoate.

Molecular Properties

Compound Namebis(6-methylpyridin-1-ium-2-amine) dibenzoate
PubChem CID139198709
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Namebis(6-methylpyridin-1-ium-2-amine) dibenzoate
SMILESCc1cccc(N)[nH+]1.Cc1cccc(N)[nH+]1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/2C7H6O2.2C6H8N2/c2*8-7(9)6-4-2-1-3-5-6;2*1-5-3-2-4-6(7)8-5/h2*1-5H,(H,8,9);2*2-4H,1H3,(H2,7,8)
InChIKeyWISTXUVDMJOYRS-UHFFFAOYSA-N
XLogP0.88
TPSA160.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(6-methylpyridin-1-ium-2-amine) dibenzoate?
The IUPAC name of bis(6-methylpyridin-1-ium-2-amine) dibenzoate (CID 139198709) is bis(6-methylpyridin-1-ium-2-amine) dibenzoate.
What is the SMILES notation for bis(6-methylpyridin-1-ium-2-amine) dibenzoate?
The canonical SMILES for bis(6-methylpyridin-1-ium-2-amine) dibenzoate is Cc1cccc(N)[nH+]1.Cc1cccc(N)[nH+]1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of bis(6-methylpyridin-1-ium-2-amine) dibenzoate?
The InChIKey is WISTXUVDMJOYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.2C6H8N2/c2*8-7(9)6-4-2-1-3-5-6;2*1-5-3-2-4-6(7)8-5/h2*1-5H,(H,8,9);2*2-4H,1H3,(H2,7,8).
What are the key properties of bis(6-methylpyridin-1-ium-2-amine) dibenzoate?
bis(6-methylpyridin-1-ium-2-amine) dibenzoate has a molecular weight of 460.53 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylpyridin-1-ium-2-amine) dibenzoate is sourced from PubChem (CID 139198709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).