1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide

C17H20INO3 — CID 54612482

IUPAC1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide
SMILESCOc1cc(OC)c(/C=C\c2cccc[n+]2C)c(OC)c1.[I-]
InChIInChI=1S/C17H20NO3.HI/c1-18-10-6-5-7-13(18)8-9-15-16(20-3)11-14(19-2)12-17(15)21-4;/h5-12H,1-4H3;1H/q+1;/p-1/b9-8-;
InChIKeySYBRQGQWBWTCPS-UOQXYWCXSA-M
MW413.26 g/mol
LogP-0.29
Rot. Bonds5

About 1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide

1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide (PubChem CID 54612482) has the molecular formula C17H20INO3 and a molecular weight of 413.26 g/mol. Its IUPAC name is 1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide
PubChem CID54612482
Molecular FormulaC17H20INO3
Molecular Weight413.26 g/mol
Exact Mass413.05
IUPAC Name1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide
SMILESCOc1cc(OC)c(/C=C\c2cccc[n+]2C)c(OC)c1.[I-]
InChIInChI=1S/C17H20NO3.HI/c1-18-10-6-5-7-13(18)8-9-15-16(20-3)11-14(19-2)12-17(15)21-4;/h5-12H,1-4H3;1H/q+1;/p-1/b9-8-;
InChIKeySYBRQGQWBWTCPS-UOQXYWCXSA-M
XLogP-0.29
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium
CID 3410175
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium
CID 10970233
2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 14260711
1,3,5-trimethoxy-2-(2-phenylethenyl)benzene
CID 3809571
1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium
CID 92959596
1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 54212311
1-propyl-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 3603402
2-[2-(2,6-dichlorophenyl)ethenyl]-1-methylpyridin-1-ium
CID 4172203
1,3,5-trimethoxy-2-[(E)-prop-1-enyl]benzene
CID 643381
1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide
CID 171669030
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate
CID 46934682
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960250

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide?
The IUPAC name of 1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide (CID 54612482) is 1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide.
What is the SMILES notation for 1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide?
The canonical SMILES for 1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide is COc1cc(OC)c(/C=C\c2cccc[n+]2C)c(OC)c1.[I-].
What is the InChIKey of 1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide?
The InChIKey is SYBRQGQWBWTCPS-UOQXYWCXSA-M. The full InChI is InChI=1S/C17H20NO3.HI/c1-18-10-6-5-7-13(18)8-9-15-16(20-3)11-14(19-2)12-17(15)21-4;/h5-12H,1-4H3;1H/q+1;/p-1/b9-8-;.
What are the key properties of 1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide?
1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide has a molecular weight of 413.26 g/mol, XLogP of -0.29, 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-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide is sourced from PubChem (CID 54612482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).