1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide

C21H22INO3 — CID 6448044

IUPAC1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide
SMILESCOc1cc(OC)c(/C=C/c2ccc3ccccc3[n+]2C)c(OC)c1.[I-]
InChIInChI=1S/C21H22NO3.HI/c1-22-16(10-9-15-7-5-6-8-19(15)22)11-12-18-20(24-3)13-17(23-2)14-21(18)25-4;/h5-14H,1-4H3;1H/q+1;/p-1/b12-11+;
InChIKeyBSZCJECWUBRILW-CALJPSDSSA-M
MW463.32 g/mol
LogP0.86
Rot. Bonds5

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

1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide (PubChem CID 6448044) has the molecular formula C21H22INO3 and a molecular weight of 463.32 g/mol. Its IUPAC name is 1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide
PubChem CID6448044
Molecular FormulaC21H22INO3
Molecular Weight463.32 g/mol
Exact Mass463.06
IUPAC Name1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide
SMILESCOc1cc(OC)c(/C=C/c2ccc3ccccc3[n+]2C)c(OC)c1.[I-]
InChIInChI=1S/C21H22NO3.HI/c1-22-16(10-9-15-7-5-6-8-19(15)22)11-12-18-20(24-3)13-17(23-2)14-21(18)25-4;/h5-14H,1-4H3;1H/q+1;/p-1/b12-11+;
InChIKeyBSZCJECWUBRILW-CALJPSDSSA-M
XLogP0.86
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide?
The IUPAC name of 1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide (CID 6448044) is 1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide.
What is the SMILES notation for 1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide?
The canonical SMILES for 1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide is COc1cc(OC)c(/C=C/c2ccc3ccccc3[n+]2C)c(OC)c1.[I-].
What is the InChIKey of 1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide?
The InChIKey is BSZCJECWUBRILW-CALJPSDSSA-M. The full InChI is InChI=1S/C21H22NO3.HI/c1-22-16(10-9-15-7-5-6-8-19(15)22)11-12-18-20(24-3)13-17(23-2)14-21(18)25-4;/h5-14H,1-4H3;1H/q+1;/p-1/b12-11+;.
What are the key properties of 1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide?
1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide has a molecular weight of 463.32 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide is sourced from PubChem (CID 6448044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).