1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium

C36H30N2+2 — CID 122471075

IUPAC1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESc1ccc(Cc2cccc(-[n+]3ccc(-c4cc[n+](-c5cccc(Cc6ccccc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C36H30N2/c1-3-9-29(10-4-1)25-31-13-7-15-35(27-31)37-21-17-33(18-22-37)34-19-23-38(24-20-34)36-16-8-14-32(28-36)26-30-11-5-2-6-12-30/h1-24,27-28H,25-26H2/q+2
InChIKeyWFVPSJKZDBDVFP-UHFFFAOYSA-N
MW490.65 g/mol
LogP7.09
Rot. Bonds7

About 1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium

1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 122471075) has the molecular formula C36H30N2+2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID122471075
Molecular FormulaC36H30N2+2
Molecular Weight490.65 g/mol
Exact Mass490.24
IUPAC Name1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESc1ccc(Cc2cccc(-[n+]3ccc(-c4cc[n+](-c5cccc(Cc6ccccc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C36H30N2/c1-3-9-29(10-4-1)25-31-13-7-15-35(27-31)37-21-17-33(18-22-37)34-19-23-38(24-20-34)36-16-8-14-32(28-36)26-30-11-5-2-6-12-30/h1-24,27-28H,25-26H2/q+2
InChIKeyWFVPSJKZDBDVFP-UHFFFAOYSA-N
XLogP7.09
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 57.09
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-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 122471075) is 1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium is c1ccc(Cc2cccc(-[n+]3ccc(-c4cc[n+](-c5cccc(Cc6ccccc6)c5)cc4)cc3)c2)cc1.
What is the InChIKey of 1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is WFVPSJKZDBDVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2/c1-3-9-29(10-4-1)25-31-13-7-15-35(27-31)37-21-17-33(18-22-37)34-19-23-38(24-20-34)36-16-8-14-32(28-36)26-30-11-5-2-6-12-30/h1-24,27-28H,25-26H2/q+2.
What are the key properties of 1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium?
1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 490.65 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 122471075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).