1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium

C34H32N+ — CID 122181622

IUPAC1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium
SMILESC[n+]1c(CCc2ccc(-c3ccccc3)cc2)cccc1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H32N/c1-35-33(25-19-27-15-21-31(22-16-27)29-9-4-2-5-10-29)13-8-14-34(35)26-20-28-17-23-32(24-18-28)30-11-6-3-7-12-30/h2-18,21-24H,19-20,25-26H2,1H3/q+1
InChIKeyKTBXNBMNRZYNEL-UHFFFAOYSA-N
MW454.64 g/mol
LogP7.42
Rot. Bonds8

About 1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium

1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium (PubChem CID 122181622) has the molecular formula C34H32N+ and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium
PubChem CID122181622
Molecular FormulaC34H32N+
Molecular Weight454.64 g/mol
Exact Mass454.25
IUPAC Name1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium
SMILESC[n+]1c(CCc2ccc(-c3ccccc3)cc2)cccc1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H32N/c1-35-33(25-19-27-15-21-31(22-16-27)29-9-4-2-5-10-29)13-8-14-34(35)26-20-28-17-23-32(24-18-28)30-11-6-3-7-12-30/h2-18,21-24H,19-20,25-26H2,1H3/q+1
InChIKeyKTBXNBMNRZYNEL-UHFFFAOYSA-N
XLogP7.42
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]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-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium (CID 122181622) is 1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium is C[n+]1c(CCc2ccc(-c3ccccc3)cc2)cccc1CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium?
The InChIKey is KTBXNBMNRZYNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N/c1-35-33(25-19-27-15-21-31(22-16-27)29-9-4-2-5-10-29)13-8-14-34(35)26-20-28-17-23-32(24-18-28)30-11-6-3-7-12-30/h2-18,21-24H,19-20,25-26H2,1H3/q+1.
What are the key properties of 1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium?
1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium has a molecular weight of 454.64 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium is sourced from PubChem (CID 122181622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).