6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium

C21H22NO2+ — CID 4155025

IUPAC6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
SMILESCCOc1ccc2c(ccc(C=Cc3ccc(OC)cc3)[n+]2C)c1
InChIInChI=1S/C21H22NO2/c1-4-24-20-13-14-21-17(15-20)8-10-18(22(21)2)9-5-16-6-11-19(23-3)12-7-16/h5-15H,4H2,1-3H3/q+1
InChIKeyKYUYCGJJRUDVPQ-UHFFFAOYSA-N
MW320.41 g/mol
LogP4.24
Rot. Bonds5

About 6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium

6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium (PubChem CID 4155025) has the molecular formula C21H22NO2+ and a molecular weight of 320.41 g/mol. Its IUPAC name is 6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium.

Molecular Properties

Compound Name6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
PubChem CID4155025
Molecular FormulaC21H22NO2+
Molecular Weight320.41 g/mol
Exact Mass320.16
IUPAC Name6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
SMILESCCOc1ccc2c(ccc(C=Cc3ccc(OC)cc3)[n+]2C)c1
InChIInChI=1S/C21H22NO2/c1-4-24-20-13-14-21-17(15-20)8-10-18(22(21)2)9-5-16-6-11-19(23-3)12-7-16/h5-15H,4H2,1-3H3/q+1
InChIKeyKYUYCGJJRUDVPQ-UHFFFAOYSA-N
XLogP4.24
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline
CID 5064077
4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 4088723
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862
4-[(Z)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]naphthalen-1-ol iodide
CID 54612282
2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide
CID 70577732
7-[(Z)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
CID 135485442
7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide
CID 135488971
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 21449166
6-methoxy-1,2-dimethylquinolin-1-ium
CID 785074
2,6-diethoxyanthracene
CID 12651989
(NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine
CID 139198858

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium?
The IUPAC name of 6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium (CID 4155025) is 6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium.
What is the SMILES notation for 6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium?
The canonical SMILES for 6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium is CCOc1ccc2c(ccc(C=Cc3ccc(OC)cc3)[n+]2C)c1.
What is the InChIKey of 6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium?
The InChIKey is KYUYCGJJRUDVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO2/c1-4-24-20-13-14-21-17(15-20)8-10-18(22(21)2)9-5-16-6-11-19(23-3)12-7-16/h5-15H,4H2,1-3H3/q+1.
What are the key properties of 6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium?
6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium has a molecular weight of 320.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium is sourced from PubChem (CID 4155025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).