4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium

C26H24N2+2 — CID 129010808

IUPAC4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium
SMILESC(=C/C[n+]1ccc(-c2ccccc2)cc1)\C[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H24N2/c1-3-9-23(10-4-1)25-13-19-27(20-14-25)17-7-8-18-28-21-15-26(16-22-28)24-11-5-2-6-12-24/h1-16,19-22H,17-18H2/q+2/b8-7+
InChIKeyNZNLJRBWFGXSRY-BQYQJAHWSA-N
MW364.49 g/mol
LogP4.85
Rot. Bonds6

About 4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium

4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium (PubChem CID 129010808) has the molecular formula C26H24N2+2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium.

Molecular Properties

Compound Name4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium
PubChem CID129010808
Molecular FormulaC26H24N2+2
Molecular Weight364.49 g/mol
Exact Mass364.19
IUPAC Name4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium
SMILESC(=C/C[n+]1ccc(-c2ccccc2)cc1)\C[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H24N2/c1-3-9-23(10-4-1)25-13-19-27(20-14-25)17-7-8-18-28-21-15-26(16-22-28)24-11-5-2-6-12-24/h1-16,19-22H,17-18H2/q+2/b8-7+
InChIKeyNZNLJRBWFGXSRY-BQYQJAHWSA-N
XLogP4.85
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium?
The IUPAC name of 4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium (CID 129010808) is 4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium.
What is the SMILES notation for 4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium?
The canonical SMILES for 4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium is C(=C/C[n+]1ccc(-c2ccccc2)cc1)\C[n+]1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium?
The InChIKey is NZNLJRBWFGXSRY-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H24N2/c1-3-9-23(10-4-1)25-13-19-27(20-14-25)17-7-8-18-28-21-15-26(16-22-28)24-11-5-2-6-12-24/h1-16,19-22H,17-18H2/q+2/b8-7+.
What are the key properties of 4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium?
4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium has a molecular weight of 364.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(E)-4-(4-phenylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium is sourced from PubChem (CID 129010808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).