2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium

C27H24NO+ — CID 2855579

IUPAC2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium
SMILESCOc1ccc(C=Cc2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2C)cc1
InChIInChI=1S/C27H24NO/c1-28-25(16-13-21-14-17-26(29-2)18-15-21)19-24(22-9-5-3-6-10-22)20-27(28)23-11-7-4-8-12-23/h3-20H,1-2H3/q+1
InChIKeyDQNXHVHGZDHUHM-UHFFFAOYSA-N
MW378.50 g/mol
LogP6.02
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium

2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium (PubChem CID 2855579) has the molecular formula C27H24NO+ and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium
PubChem CID2855579
Molecular FormulaC27H24NO+
Molecular Weight378.50 g/mol
Exact Mass378.19
IUPAC Name2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium
SMILESCOc1ccc(C=Cc2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2C)cc1
InChIInChI=1S/C27H24NO/c1-28-25(16-13-21-14-17-26(29-2)18-15-21)19-24(22-9-5-3-6-10-22)20-27(28)23-11-7-4-8-12-23/h3-20H,1-2H3/q+1
InChIKeyDQNXHVHGZDHUHM-UHFFFAOYSA-N
XLogP6.02
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium (CID 2855579) is 2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium is COc1ccc(C=Cc2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2C)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium?
The InChIKey is DQNXHVHGZDHUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24NO/c1-28-25(16-13-21-14-17-26(29-2)18-15-21)19-24(22-9-5-3-6-10-22)20-27(28)23-11-7-4-8-12-23/h3-20H,1-2H3/q+1.
What are the key properties of 2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium?
2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium has a molecular weight of 378.50 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium is sourced from PubChem (CID 2855579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).