1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium

C21H22NO4+ — CID 54212311

IUPAC1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium
SMILESCOc1cc(OC)c(C=Cc2ccc3ccccc3[n+]2OC)c(OC)c1
InChIInChI=1S/C21H22NO4/c1-23-17-13-20(24-2)18(21(14-17)25-3)12-11-16-10-9-15-7-5-6-8-19(15)22(16)26-4/h5-14H,1-4H3/q+1
InChIKeyPWTQYWQTKISHMA-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.38
Rot. Bonds6

About 1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium

1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium (PubChem CID 54212311) has the molecular formula C21H22NO4+ and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium.

Molecular Properties

Compound Name1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium
PubChem CID54212311
Molecular FormulaC21H22NO4+
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium
SMILESCOc1cc(OC)c(C=Cc2ccc3ccccc3[n+]2OC)c(OC)c1
InChIInChI=1S/C21H22NO4/c1-23-17-13-20(24-2)18(21(14-17)25-3)12-11-16-10-9-15-7-5-6-8-19(15)22(16)26-4/h5-14H,1-4H3/q+1
InChIKeyPWTQYWQTKISHMA-UHFFFAOYSA-N
XLogP3.38
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 3603402
1-methyl-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium
CID 3410175
1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide
CID 54612482
1,3,5-trimethoxy-2-(2-phenylethenyl)benzene
CID 3809571
2-[(Z)-2-(4-methoxyphenyl)ethenyl]-1-oxidoquinolin-1-ium
CID 18527793
1,3,5-trimethoxy-2-[(E)-prop-1-enyl]benzene
CID 643381
1-ethyl-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 86160184
1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide
CID 86160176
2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide
CID 118736714
2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate
CID 139071916
1,3,7-trimethoxynaphthalene
CID 102088907
6,13-bis(2,4,6-trimethoxyphenyl)pentacene
CID 141153743

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium?
The IUPAC name of 1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium (CID 54212311) is 1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium.
What is the SMILES notation for 1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium?
The canonical SMILES for 1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium is COc1cc(OC)c(C=Cc2ccc3ccccc3[n+]2OC)c(OC)c1.
What is the InChIKey of 1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium?
The InChIKey is PWTQYWQTKISHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO4/c1-23-17-13-20(24-2)18(21(14-17)25-3)12-11-16-10-9-15-7-5-6-8-19(15)22(16)26-4/h5-14H,1-4H3/q+1.
What are the key properties of 1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium?
1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium has a molecular weight of 352.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium is sourced from PubChem (CID 54212311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).