1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate

C31H26ClNO5 — CID 18528944

IUPAC1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate
SMILESCOc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccc(C)cc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C31H26NO.ClHO4/c1-23-13-15-24(16-14-23)27-21-30(25-9-5-3-6-10-25)32(28-17-19-29(33-2)20-18-28)31(22-27)26-11-7-4-8-12-26;2-1(3,4)5/h3-22H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFNEDGNWCCWVLED-UHFFFAOYSA-M
MW528.00 g/mol
LogP2.53
Rot. Bonds5

About 1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate

1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate (PubChem CID 18528944) has the molecular formula C31H26ClNO5 and a molecular weight of 528.00 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate
PubChem CID18528944
Molecular FormulaC31H26ClNO5
Molecular Weight528.00 g/mol
Exact Mass527.15
IUPAC Name1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate
SMILESCOc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccc(C)cc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C31H26NO.ClHO4/c1-23-13-15-24(16-14-23)27-21-30(25-9-5-3-6-10-25)32(28-17-19-29(33-2)20-18-28)31(22-27)26-11-7-4-8-12-26;2-1(3,4)5/h3-22H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFNEDGNWCCWVLED-UHFFFAOYSA-M
XLogP2.53
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.00
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate?
The IUPAC name of 1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate (CID 18528944) is 1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate is COc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccc(C)cc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate?
The InChIKey is FNEDGNWCCWVLED-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H26NO.ClHO4/c1-23-13-15-24(16-14-23)27-21-30(25-9-5-3-6-10-25)32(28-17-19-29(33-2)20-18-28)31(22-27)26-11-7-4-8-12-26;2-1(3,4)5/h3-22H,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate?
1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate has a molecular weight of 528.00 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium perchlorate is sourced from PubChem (CID 18528944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).