1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium

C17H20NO3+ — CID 92959596

IUPAC1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium
SMILESCOc1ccc(/C=C\c2cccc[n+]2C)c(OC)c1OC
InChIInChI=1S/C17H20NO3/c1-18-12-6-5-7-14(18)10-8-13-9-11-15(19-2)17(21-4)16(13)20-3/h5-12H,1-4H3/q+1/b10-8-
InChIKeyHJKQOKWUMMPBJD-NTMALXAHSA-N
MW286.35 g/mol
LogP2.71
Rot. Bonds5

About 1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium

1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium (PubChem CID 92959596) has the molecular formula C17H20NO3+ and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium
PubChem CID92959596
Molecular FormulaC17H20NO3+
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium
SMILESCOc1ccc(/C=C\c2cccc[n+]2C)c(OC)c1OC
InChIInChI=1S/C17H20NO3/c1-18-12-6-5-7-14(18)10-8-13-9-11-15(19-2)17(21-4)16(13)20-3/h5-12H,1-4H3/q+1/b10-8-
InChIKeyHJKQOKWUMMPBJD-NTMALXAHSA-N
XLogP2.71
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethoxy-4-(2-phenylethenyl)benzene
CID 53422272
1,2,3-trimethoxy-4-[(E)-2-phenylethenyl]benzene
CID 15696375
1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide
CID 54612482
1,2,3-trimethoxy-4-[(Z)-prop-1-enyl]benzene
CID 20839497
1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 123840314
2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23815951
1-(2,3,4-trimethoxyphenyl)-N-[4-[(2,3,4-trimethoxyphenyl)methylideneamino]phenyl]methanimine
CID 71343645
2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium
CID 4003439
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
5-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide
CID 137221721
3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 67201767
1-(2,2-diphenylethenyl)-2,3,4-trimethoxybenzene
CID 71322184

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium (CID 92959596) is 1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium is COc1ccc(/C=C\c2cccc[n+]2C)c(OC)c1OC.
What is the InChIKey of 1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium?
The InChIKey is HJKQOKWUMMPBJD-NTMALXAHSA-N. The full InChI is InChI=1S/C17H20NO3/c1-18-12-6-5-7-14(18)10-8-13-9-11-15(19-2)17(21-4)16(13)20-3/h5-12H,1-4H3/q+1/b10-8-.
What are the key properties of 1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium?
1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium has a molecular weight of 286.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 92959596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).