1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium

C19H18N2+2 — CID 46889461

IUPAC1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC=C[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1
InChIInChI=1S/C19H18N2/c1-2-20-12-8-18(9-13-20)19-10-14-21(15-11-19)16-17-6-4-3-5-7-17/h2-15H,1,16H2/q+2
InChIKeyRJUITVAAHNKHHH-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.08
Rot. Bonds4

About 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium

1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 46889461) has the molecular formula C19H18N2+2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID46889461
Molecular FormulaC19H18N2+2
Molecular Weight274.37 g/mol
Exact Mass274.15
IUPAC Name1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC=C[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1
InChIInChI=1S/C19H18N2/c1-2-20-12-8-18(9-13-20)19-10-14-21(15-11-19)16-17-6-4-3-5-7-17/h2-15H,1,16H2/q+2
InChIKeyRJUITVAAHNKHHH-UHFFFAOYSA-N
XLogP3.08
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.08
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-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium (CID 46889461) is 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium is C=C[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1.
What is the InChIKey of 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is RJUITVAAHNKHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2/c1-2-20-12-8-18(9-13-20)19-10-14-21(15-11-19)16-17-6-4-3-5-7-17/h2-15H,1,16H2/q+2.
What are the key properties of 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium?
1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 274.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 46889461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).