2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium

C24H20NO2+ — CID 71606234

IUPAC2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium
SMILESCOc1ccc(C#Cc2cccc(C#Cc3ccc(OC)cc3)[n+]2C)cc1
InChIInChI=1S/C24H20NO2/c1-25-21(13-7-19-9-15-23(26-2)16-10-19)5-4-6-22(25)14-8-20-11-17-24(27-3)18-12-20/h4-6,9-12,15-18H,1-3H3/q+1
InChIKeyVJYQGPSXZTVHCX-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.33
Rot. Bonds2

About 2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium

2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium (PubChem CID 71606234) has the molecular formula C24H20NO2+ and a molecular weight of 354.43 g/mol. Its IUPAC name is 2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium
PubChem CID71606234
Molecular FormulaC24H20NO2+
Molecular Weight354.43 g/mol
Exact Mass354.15
IUPAC Name2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium
SMILESCOc1ccc(C#Cc2cccc(C#Cc3ccc(OC)cc3)[n+]2C)cc1
InChIInChI=1S/C24H20NO2/c1-25-21(13-7-19-9-15-23(26-2)16-10-19)5-4-6-22(25)14-8-20-11-17-24(27-3)18-12-20/h4-6,9-12,15-18H,1-3H3/q+1
InChIKeyVJYQGPSXZTVHCX-UHFFFAOYSA-N
XLogP3.33
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
2-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-ynylpyridin-1-ium
CID 20616093
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1-[2-(4-methoxyphenyl)ethynyl]anthracene
CID 12635754
2-[2-(4-methoxyphenyl)ethynyl]thiophene
CID 46218240
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium?
The IUPAC name of 2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium (CID 71606234) is 2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium is COc1ccc(C#Cc2cccc(C#Cc3ccc(OC)cc3)[n+]2C)cc1.
What is the InChIKey of 2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium?
The InChIKey is VJYQGPSXZTVHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20NO2/c1-25-21(13-7-19-9-15-23(26-2)16-10-19)5-4-6-22(25)14-8-20-11-17-24(27-3)18-12-20/h4-6,9-12,15-18H,1-3H3/q+1.
What are the key properties of 2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium?
2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium has a molecular weight of 354.43 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 71606234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).