pyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)

C19H18F6N4O6 — CID 11827348

IUPACpyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
SMILESCC(C[NH2+]C(=O)c1cccnc1)[NH2+]C(=O)c1cccnc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H16N4O2.2C2HF3O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12;2*3-2(4,5)1(6)7/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21);2*(H,6,7)
InChIKeyFHEMOKBVYUKWIX-UHFFFAOYSA-N
MW512.36 g/mol
LogP-2.43
Rot. Bonds5

About pyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)

pyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 11827348) has the molecular formula C19H18F6N4O6 and a molecular weight of 512.36 g/mol. Its IUPAC name is pyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namepyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
PubChem CID11827348
Molecular FormulaC19H18F6N4O6
Molecular Weight512.36 g/mol
Exact Mass512.11
IUPAC Namepyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
SMILESCC(C[NH2+]C(=O)c1cccnc1)[NH2+]C(=O)c1cccnc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H16N4O2.2C2HF3O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12;2*3-2(4,5)1(6)7/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21);2*(H,6,7)
InChIKeyFHEMOKBVYUKWIX-UHFFFAOYSA-N
XLogP-2.43
TPSA173.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 5-2.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of pyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate) (CID 11827348) is pyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for pyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for pyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate) is CC(C[NH2+]C(=O)c1cccnc1)[NH2+]C(=O)c1cccnc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of pyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is FHEMOKBVYUKWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2.2C2HF3O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12;2*3-2(4,5)1(6)7/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21);2*(H,6,7).
What are the key properties of pyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?
pyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 512.36 g/mol, XLogP of -2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-3-carbonyl-[1-(pyridine-3-carbonylazaniumyl)propan-2-yl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 11827348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).