2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium

C20H26NO3+ — CID 20532551

IUPAC2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium
SMILESCCOC(COc1ccc(/C=C/c2cccc[n+]2C)cc1)OCC
InChIInChI=1S/C20H26NO3/c1-4-22-20(23-5-2)16-24-19-13-10-17(11-14-19)9-12-18-8-6-7-15-21(18)3/h6-15,20H,4-5,16H2,1-3H3/q+1/b12-9+
InChIKeySRHSNCBFAGTACP-FMIVXFBMSA-N
MW328.43 g/mol
LogP3.46
Rot. Bonds9

About 2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium

2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium (PubChem CID 20532551) has the molecular formula C20H26NO3+ and a molecular weight of 328.43 g/mol. Its IUPAC name is 2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium
PubChem CID20532551
Molecular FormulaC20H26NO3+
Molecular Weight328.43 g/mol
Exact Mass328.19
IUPAC Name2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium
SMILESCCOC(COc1ccc(/C=C/c2cccc[n+]2C)cc1)OCC
InChIInChI=1S/C20H26NO3/c1-4-22-20(23-5-2)16-24-19-13-10-17(11-14-19)9-12-18-8-6-7-15-21(18)3/h6-15,20H,4-5,16H2,1-3H3/q+1/b12-9+
InChIKeySRHSNCBFAGTACP-FMIVXFBMSA-N
XLogP3.46
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960250
4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate
CID 139080569
1-(2,2-diethoxyethoxy)-4-ethoxybenzene
CID 63629434
4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 5339483
2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 6489963
1-(2,2-diethoxyethoxy)-4-ethylbenzene
CID 12661794
4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol;hydroiodide
CID 126960791
benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate
CID 141278976
2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide
CID 70577732
4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium
CID 67827157
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium
CID 10970233

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium (CID 20532551) is 2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium is CCOC(COc1ccc(/C=C/c2cccc[n+]2C)cc1)OCC.
What is the InChIKey of 2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium?
The InChIKey is SRHSNCBFAGTACP-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H26NO3/c1-4-22-20(23-5-2)16-24-19-13-10-17(11-14-19)9-12-18-8-6-7-15-21(18)3/h6-15,20H,4-5,16H2,1-3H3/q+1/b12-9+.
What are the key properties of 2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium?
2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium has a molecular weight of 328.43 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 20532551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).