(2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

C26H20N5O+ — CID 98614124

About (2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

(2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 98614124) has the molecular formula C26H20N5O+ and a molecular weight of 418.48 g/mol. Its IUPAC name is (2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: (2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
• PubChem CID: 98614124
• Molecular Formula: C26H20N5O+
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.17
• IUPAC Name: (2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
• SMILES: N#CC(=C=N)C1=C(C#N)[C@@H](c2ccccc2)[C@@H]([n+]2ccccc2)[C@](O)(c2ccccc2)N1
• InChI: InChI=1S/C26H20N5O/c27-16-20(17-28)24-22(18-29)23(19-10-4-1-5-11-19)25(31-14-8-3-9-15-31)26(32,30-24)21-12-6-2-7-13-21/h1-15,23,25,27,30,32H/q+1/t23-,25-,26-/m1/s1
• InChIKey: IYAXXDXWSQKODI-LGPLSSKUSA-N
• XLogP: 3.22
• TPSA: 107.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?

The IUPAC name of (2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 98614124) is (2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.

What is the SMILES notation for (2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?

The canonical SMILES for (2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC(=C=N)C1=C(C#N)[C@@H](c2ccccc2)[C@@H]([n+]2ccccc2)[C@](O)(c2ccccc2)N1.

What is the InChIKey of (2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?

The InChIKey is IYAXXDXWSQKODI-LGPLSSKUSA-N. The full InChI is InChI=1S/C26H20N5O/c27-16-20(17-28)24-22(18-29)23(19-10-4-1-5-11-19)25(31-14-8-3-9-15-31)26(32,30-24)21-12-6-2-7-13-21/h1-15,23,25,27,30,32H/q+1/t23-,25-,26-/m1/s1.

What are the key properties of (2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?

(2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 418.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 98614124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).