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

C24H22I2N2 — CID 68907803

IUPAC1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium diiodide
SMILES[I-].[I-].c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C24H22N2.2HI/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;2*1H/q+2;;/p-2
InChIKeyDQFSMAISNCIUAQ-UHFFFAOYSA-L
MW592.26 g/mol
LogP-1.97
Rot. Bonds5

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

1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium diiodide (PubChem CID 68907803) has the molecular formula C24H22I2N2 and a molecular weight of 592.26 g/mol. Its IUPAC name is 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium diiodide.

Molecular Properties

Compound Name1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium diiodide
PubChem CID68907803
Molecular FormulaC24H22I2N2
Molecular Weight592.26 g/mol
Exact Mass591.99
IUPAC Name1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium diiodide
SMILES[I-].[I-].c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C24H22N2.2HI/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;2*1H/q+2;;/p-2
InChIKeyDQFSMAISNCIUAQ-UHFFFAOYSA-L
XLogP-1.97
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.26
LogP ≤ 5-1.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 diiodide?
The IUPAC name of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium diiodide (CID 68907803) is 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium diiodide.
What is the SMILES notation for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium diiodide?
The canonical SMILES for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium diiodide is [I-].[I-].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 diiodide?
The InChIKey is DQFSMAISNCIUAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H22N2.2HI/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;2*1H/q+2;;/p-2.
What are the key properties of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium diiodide?
1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium diiodide has a molecular weight of 592.26 g/mol, XLogP of -1.97, 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 diiodide is sourced from PubChem (CID 68907803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).