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

C24H22N2+2 — CID 14196

IUPAC1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2
InChIKeyLUAZZOXZPVVGSO-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.03
Rot. Bonds5

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

1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 14196) has the molecular formula C24H22N2+2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID14196
Molecular FormulaC24H22N2+2
Molecular Weight338.45 g/mol
Exact Mass338.18
IUPAC Name1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2
InChIKeyLUAZZOXZPVVGSO-UHFFFAOYSA-N
XLogP4.03
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.03
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-benzylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium (CID 14196) is 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium is c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is LUAZZOXZPVVGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2.
What are the key properties of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium?
1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 338.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 14196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).