4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate

C28H22F3N5O4 — CID 172932840

IUPAC4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate
SMILESO=Cc1ccc(C([O-])=N[n+]2ccccc2)cc1.[O-]C(=N[n+]1ccccc1)c1ccc(/C=N/OCC(F)(F)F)cc1
InChIInChI=1S/C15H12F3N3O2.C13H10N2O2/c16-15(17,18)11-23-19-10-12-4-6-13(7-5-12)14(22)20-21-8-2-1-3-9-21;16-10-11-4-6-12(7-5-11)13(17)14-15-8-2-1-3-9-15/h1-10H,11H2;1-10H/b19-10+;
InChIKeyMADAPBCBFFEXBB-ZIOFAICLSA-N
MW549.51 g/mol
LogP1.81
Rot. Bonds8

About 4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate

4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate (PubChem CID 172932840) has the molecular formula C28H22F3N5O4 and a molecular weight of 549.51 g/mol. Its IUPAC name is 4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate.

Molecular Properties

Compound Name4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate
PubChem CID172932840
Molecular FormulaC28H22F3N5O4
Molecular Weight549.51 g/mol
Exact Mass549.16
IUPAC Name4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate
SMILESO=Cc1ccc(C([O-])=N[n+]2ccccc2)cc1.[O-]C(=N[n+]1ccccc1)c1ccc(/C=N/OCC(F)(F)F)cc1
InChIInChI=1S/C15H12F3N3O2.C13H10N2O2/c16-15(17,18)11-23-19-10-12-4-6-13(7-5-12)14(22)20-21-8-2-1-3-9-21;16-10-11-4-6-12(7-5-11)13(17)14-15-8-2-1-3-9-15/h1-10H,11H2;1-10H/b19-10+;
InChIKeyMADAPBCBFFEXBB-ZIOFAICLSA-N
XLogP1.81
TPSA117.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate?
The IUPAC name of 4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate (CID 172932840) is 4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate.
What is the SMILES notation for 4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate?
The canonical SMILES for 4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate is O=Cc1ccc(C([O-])=N[n+]2ccccc2)cc1.[O-]C(=N[n+]1ccccc1)c1ccc(/C=N/OCC(F)(F)F)cc1.
What is the InChIKey of 4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate?
The InChIKey is MADAPBCBFFEXBB-ZIOFAICLSA-N. The full InChI is InChI=1S/C15H12F3N3O2.C13H10N2O2/c16-15(17,18)11-23-19-10-12-4-6-13(7-5-12)14(22)20-21-8-2-1-3-9-21;16-10-11-4-6-12(7-5-11)13(17)14-15-8-2-1-3-9-15/h1-10H,11H2;1-10H/b19-10+;.
What are the key properties of 4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate?
4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate has a molecular weight of 549.51 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate is sourced from PubChem (CID 172932840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).