4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline

C22H25N2O+ — CID 4088723

IUPAC4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCCOc1ccc2c(ccc(C=Cc3ccc(N(C)C)cc3)[n+]2C)c1
InChIInChI=1S/C22H25N2O/c1-5-25-21-14-15-22-18(16-21)9-13-20(24(22)4)12-8-17-6-10-19(11-7-17)23(2)3/h6-16H,5H2,1-4H3/q+1
InChIKeyXPFROOKILKGYBH-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.30
Rot. Bonds5

About 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 4088723) has the molecular formula C22H25N2O+ and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID4088723
Molecular FormulaC22H25N2O+
Molecular Weight333.46 g/mol
Exact Mass333.20
IUPAC Name4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCCOc1ccc2c(ccc(C=Cc3ccc(N(C)C)cc3)[n+]2C)c1
InChIInChI=1S/C22H25N2O/c1-5-25-21-14-15-22-18(16-21)9-13-20(24(22)4)12-8-17-6-10-19(11-7-17)23(2)3/h6-16H,5H2,1-4H3/q+1
InChIKeyXPFROOKILKGYBH-UHFFFAOYSA-N
XLogP4.30
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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
6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
CID 4155025
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 67837040
2-[(E)-2-[4-[1-[4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]phenyl]-2,2-diphenylethenyl]phenyl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
CID 175926944
4-[(E)-2-(1,7-dimethylpyrido[2,3-g]quinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 6295789
4-[(Z)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]naphthalen-1-ol iodide
CID 54612282
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-bis[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]aniline
CID 122211085
4-ethoxy-N,N-dimethylaniline
CID 3624890
3-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880876
N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 75086790
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 4088723) is 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline is CCOc1ccc2c(ccc(C=Cc3ccc(N(C)C)cc3)[n+]2C)c1.
What is the InChIKey of 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is XPFROOKILKGYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2O/c1-5-25-21-14-15-22-18(16-21)9-13-20(24(22)4)12-8-17-6-10-19(11-7-17)23(2)3/h6-16H,5H2,1-4H3/q+1.
What are the key properties of 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 333.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 4088723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).