2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate

C28H37ClN2O6 — CID 16682556

IUPAC2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate
SMILESCCOc1ccc(-c2cc(C)[n+](CCN(CC)CC)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H37N2O2.ClHO4/c1-6-29(7-2)18-19-30-22(5)20-25(23-10-14-26(15-11-23)31-8-3)21-28(30)24-12-16-27(17-13-24)32-9-4;2-1(3,4)5/h10-17,20-21H,6-9,18-19H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyBFUSLBQAPFZGJE-UHFFFAOYSA-M
MW533.07 g/mol
LogP1.00
Rot. Bonds11

About 2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate

2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate (PubChem CID 16682556) has the molecular formula C28H37ClN2O6 and a molecular weight of 533.07 g/mol. Its IUPAC name is 2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate.

Molecular Properties

Compound Name2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate
PubChem CID16682556
Molecular FormulaC28H37ClN2O6
Molecular Weight533.07 g/mol
Exact Mass532.23
IUPAC Name2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate
SMILESCCOc1ccc(-c2cc(C)[n+](CCN(CC)CC)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H37N2O2.ClHO4/c1-6-29(7-2)18-19-30-22(5)20-25(23-10-14-26(15-11-23)31-8-3)21-28(30)24-12-16-27(17-13-24)32-9-4;2-1(3,4)5/h10-17,20-21H,6-9,18-19H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyBFUSLBQAPFZGJE-UHFFFAOYSA-M
XLogP1.00
TPSA117.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate with MolForge

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

Launch Full Analysis

Related Compounds

Bisacodyl
CID 2391
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
6-(4-Heptoxyphenyl)-3-pyridinecarbonitrile
CID 3126290
2-(4-Methoxyphenyl)-4,6-diphenylpyridine
CID 1719430
1-{4-[2,4-Bis-(1,1-dimethyl-propyl)-phenoxy]-butyl}-2,3-dimethyl-pyridinium
CID 16681765
6-{4-[3-(4-Methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile
CID 46238539
4-(3-Methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine
CID 71460891
Bodilisant
CID 71528209
2-Methyl-3-({[3'-(Piperidin-4-Yl)[1,1'-Biphenyl]-4-Yl]oxy}methyl)pyridine
CID 129900135
2-(4-Methoxyphenyl)-5-pentylpyridine
CID 2058335
6-[4-(4-Methoxy-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10046878
2-[4-(4-Fluorophenoxy)phenyl]-6-methyl-4-(2-piperidin-1-ylethoxy)pyridine
CID 10179509

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate?
The IUPAC name of 2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate (CID 16682556) is 2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate.
What is the SMILES notation for 2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate?
The canonical SMILES for 2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate is CCOc1ccc(-c2cc(C)[n+](CCN(CC)CC)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate?
The InChIKey is BFUSLBQAPFZGJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H37N2O2.ClHO4/c1-6-29(7-2)18-19-30-22(5)20-25(23-10-14-26(15-11-23)31-8-3)21-28(30)24-12-16-27(17-13-24)32-9-4;2-1(3,4)5/h10-17,20-21H,6-9,18-19H2,1-5H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate?
2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate has a molecular weight of 533.07 g/mol, XLogP of 1.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]-N,N-diethylethanamine perchlorate is sourced from PubChem (CID 16682556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).