2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate

C34H32ClNO4 — CID 12647563

IUPAC2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate
SMILESCc1ccc(C[n+]2c(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C34H32N.ClHO4/c1-24-5-13-28(14-6-24)23-35-33(30-17-9-26(3)10-18-30)21-32(29-15-7-25(2)8-16-29)22-34(35)31-19-11-27(4)12-20-31;2-1(3,4)5/h5-22H,23H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyYXQAVYUNCRWPBM-UHFFFAOYSA-M
MW554.09 g/mol
LogP3.50
Rot. Bonds5

About 2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate

2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate (PubChem CID 12647563) has the molecular formula C34H32ClNO4 and a molecular weight of 554.09 g/mol. Its IUPAC name is 2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate.

Molecular Properties

Compound Name2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate
PubChem CID12647563
Molecular FormulaC34H32ClNO4
Molecular Weight554.09 g/mol
Exact Mass553.20
IUPAC Name2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate
SMILESCc1ccc(C[n+]2c(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C34H32N.ClHO4/c1-24-5-13-28(14-6-24)23-35-33(30-17-9-26(3)10-18-30)21-32(29-15-7-25(2)8-16-29)22-34(35)31-19-11-27(4)12-20-31;2-1(3,4)5/h5-22H,23H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyYXQAVYUNCRWPBM-UHFFFAOYSA-M
XLogP3.50
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.09
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate?
The IUPAC name of 2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate (CID 12647563) is 2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate.
What is the SMILES notation for 2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate?
The canonical SMILES for 2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate is Cc1ccc(C[n+]2c(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate?
The InChIKey is YXQAVYUNCRWPBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H32N.ClHO4/c1-24-5-13-28(14-6-24)23-35-33(30-17-9-26(3)10-18-30)21-32(29-15-7-25(2)8-16-29)22-34(35)31-19-11-27(4)12-20-31;2-1(3,4)5/h5-22H,23H2,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate?
2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate has a molecular weight of 554.09 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate is sourced from PubChem (CID 12647563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).