2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate

C23H26ClNO4 — CID 44888108

IUPAC2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate
SMILESCCC[n+]1c(C)cc(-c2ccc(C)cc2)cc1-c1ccc(C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H26N.ClHO4/c1-5-14-24-19(4)15-22(20-10-6-17(2)7-11-20)16-23(24)21-12-8-18(3)9-13-21;2-1(3,4)5/h6-13,15-16H,5,14H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyVFZINDXIFIFBCI-UHFFFAOYSA-M
MW415.92 g/mol
LogP0.89
Rot. Bonds4

About 2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate

2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate (PubChem CID 44888108) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate.

Molecular Properties

Compound Name2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate
PubChem CID44888108
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate
SMILESCCC[n+]1c(C)cc(-c2ccc(C)cc2)cc1-c1ccc(C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H26N.ClHO4/c1-5-14-24-19(4)15-22(20-10-6-17(2)7-11-20)16-23(24)21-12-8-18(3)9-13-21;2-1(3,4)5/h6-13,15-16H,5,14H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyVFZINDXIFIFBCI-UHFFFAOYSA-M
XLogP0.89
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 50.89
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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Related Compounds

2,6-dimethyl-4-phenyl-1-propylpyridin-1-ium
CID 15193545
1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate
CID 54607926
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol
CID 122446996
4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 154594174
4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate
CID 12627150
4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 154594173
4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate
CID 13185032
1,3-dimethyl-5-(4-methylphenyl)benzene;ethanol
CID 123650314
5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate
CID 10506838
2-(4-methylphenyl)-4,6-diphenylpyrylium perchlorate
CID 12627136
ethane;1,3,5-tris(4-methylphenyl)benzene
CID 91508266

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate?
The IUPAC name of 2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate (CID 44888108) is 2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate.
What is the SMILES notation for 2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate?
The canonical SMILES for 2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate is CCC[n+]1c(C)cc(-c2ccc(C)cc2)cc1-c1ccc(C)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate?
The InChIKey is VFZINDXIFIFBCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N.ClHO4/c1-5-14-24-19(4)15-22(20-10-6-17(2)7-11-20)16-23(24)21-12-8-18(3)9-13-21;2-1(3,4)5/h6-13,15-16H,5,14H2,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate?
2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate has a molecular weight of 415.92 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate is sourced from PubChem (CID 44888108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).