ethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate

C32H26ClNO6 — CID 12531404

IUPACethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate
SMILESCCOC(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H26NO2.ClHO4/c1-2-35-32(34)27-18-20-29(21-19-27)33-30(25-14-8-4-9-15-25)22-28(24-12-6-3-7-13-24)23-31(33)26-16-10-5-11-17-26;2-1(3,4)5/h3-23H,2H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyWLUQFAOTXFUGJB-UHFFFAOYSA-M
MW556.01 g/mol
LogP2.38
Rot. Bonds6

About ethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate

ethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate (PubChem CID 12531404) has the molecular formula C32H26ClNO6 and a molecular weight of 556.01 g/mol. Its IUPAC name is ethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate.

Molecular Properties

Compound Nameethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate
PubChem CID12531404
Molecular FormulaC32H26ClNO6
Molecular Weight556.01 g/mol
Exact Mass555.14
IUPAC Nameethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate
SMILESCCOC(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H26NO2.ClHO4/c1-2-35-32(34)27-18-20-29(21-19-27)33-30(25-14-8-4-9-15-25)22-28(24-12-6-3-7-13-24)23-31(33)26-16-10-5-11-17-26;2-1(3,4)5/h3-23H,2H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyWLUQFAOTXFUGJB-UHFFFAOYSA-M
XLogP2.38
TPSA122.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.01
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate?
The IUPAC name of ethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate (CID 12531404) is ethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate.
What is the SMILES notation for ethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate?
The canonical SMILES for ethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate is CCOC(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of ethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate?
The InChIKey is WLUQFAOTXFUGJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H26NO2.ClHO4/c1-2-35-32(34)27-18-20-29(21-19-27)33-30(25-14-8-4-9-15-25)22-28(24-12-6-3-7-13-24)23-31(33)26-16-10-5-11-17-26;2-1(3,4)5/h3-23H,2H2,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of ethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate?
ethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate has a molecular weight of 556.01 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate is sourced from PubChem (CID 12531404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).