1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium

C27H26N2+2 — CID 20603777

IUPAC1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESC=Cc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4C)cc3)cc2)cc1
InChIInChI=1S/C27H26N2/c1-3-23-8-10-24(11-9-23)20-28-16-12-25(13-17-28)26-14-18-29(19-15-26)21-27-7-5-4-6-22(27)2/h3-19H,1,20-21H2,2H3/q+2
InChIKeyONIQFQJSEUXVKQ-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.98
Rot. Bonds6

About 1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 20603777) has the molecular formula C27H26N2+2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID20603777
Molecular FormulaC27H26N2+2
Molecular Weight378.52 g/mol
Exact Mass378.21
IUPAC Name1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESC=Cc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4C)cc3)cc2)cc1
InChIInChI=1S/C27H26N2/c1-3-23-8-10-24(11-9-23)20-28-16-12-25(13-17-28)26-14-18-29(19-15-26)21-27-7-5-4-6-22(27)2/h3-19H,1,20-21H2,2H3/q+2
InChIKeyONIQFQJSEUXVKQ-UHFFFAOYSA-N
XLogP4.98
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 20603777) is 1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium is C=Cc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4C)cc3)cc2)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is ONIQFQJSEUXVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2/c1-3-23-8-10-24(11-9-23)20-28-16-12-25(13-17-28)26-14-18-29(19-15-26)21-27-7-5-4-6-22(27)2/h3-19H,1,20-21H2,2H3/q+2.
What are the key properties of 1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 378.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 20603777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).