1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium

C34H28N2+2 — CID 10532413

IUPAC1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium
SMILESc1ccc(C[n+]2cccc(-c3cccc4cccc(-c5ccc[n+](Cc6ccccc6)c5)c34)c2)cc1
InChIInChI=1S/C34H28N2/c1-3-11-27(12-4-1)23-35-21-9-17-30(25-35)32-19-7-15-29-16-8-20-33(34(29)32)31-18-10-22-36(26-31)24-28-13-5-2-6-14-28/h1-22,25-26H,23-24H2/q+2
InChIKeyZACWEUIQPMNPTR-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.85
Rot. Bonds6

About 1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium

1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium (PubChem CID 10532413) has the molecular formula C34H28N2+2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium
PubChem CID10532413
Molecular FormulaC34H28N2+2
Molecular Weight464.61 g/mol
Exact Mass464.22
IUPAC Name1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium
SMILESc1ccc(C[n+]2cccc(-c3cccc4cccc(-c5ccc[n+](Cc6ccccc6)c5)c34)c2)cc1
InChIInChI=1S/C34H28N2/c1-3-11-27(12-4-1)23-35-21-9-17-30(25-35)32-19-7-15-29-16-8-20-33(34(29)32)31-18-10-22-36(26-31)24-28-13-5-2-6-14-28/h1-22,25-26H,23-24H2/q+2
InChIKeyZACWEUIQPMNPTR-UHFFFAOYSA-N
XLogP6.85
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium?
The IUPAC name of 1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium (CID 10532413) is 1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium.
What is the SMILES notation for 1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium?
The canonical SMILES for 1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium is c1ccc(C[n+]2cccc(-c3cccc4cccc(-c5ccc[n+](Cc6ccccc6)c5)c34)c2)cc1.
What is the InChIKey of 1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium?
The InChIKey is ZACWEUIQPMNPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2/c1-3-11-27(12-4-1)23-35-21-9-17-30(25-35)32-19-7-15-29-16-8-20-33(34(29)32)31-18-10-22-36(26-31)24-28-13-5-2-6-14-28/h1-22,25-26H,23-24H2/q+2.
What are the key properties of 1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium?
1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium has a molecular weight of 464.61 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium is sourced from PubChem (CID 10532413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).