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

C21H23N2O+ — CID 74830862

IUPAC4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCOc1ccc2c(ccc(C=Cc3ccc(N(C)C)cc3)[n+]2C)c1
InChIInChI=1S/C21H23N2O/c1-22(2)18-9-5-16(6-10-18)7-11-19-12-8-17-15-20(24-4)13-14-21(17)23(19)3/h5-15H,1-4H3/q+1
InChIKeyAJOBSGHWPQLAPI-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.91
Rot. Bonds4

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

4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 74830862) has the molecular formula C21H23N2O+ and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID74830862
Molecular FormulaC21H23N2O+
Molecular Weight319.43 g/mol
Exact Mass319.18
IUPAC Name4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCOc1ccc2c(ccc(C=Cc3ccc(N(C)C)cc3)[n+]2C)c1
InChIInChI=1S/C21H23N2O/c1-22(2)18-9-5-16(6-10-18)7-11-19-12-8-17-15-20(24-4)13-14-21(17)23(19)3/h5-15H,1-4H3/q+1
InChIKeyAJOBSGHWPQLAPI-UHFFFAOYSA-N
XLogP3.91
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.91
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,N-dimethylaniline
CID 4088723
6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
CID 4155025
4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline
CID 5064077
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-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
4-[(E)-2-(1,7-dimethylpyrido[2,3-g]quinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 6295789
4-[2-(3,5-dimethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 85073346
6-methoxy-N,N-dimethylnaphthalen-2-amine
CID 117043645
6-methoxy-1,2-dimethylquinolin-1-ium
CID 785074
N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 75086790
4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide
CID 18527614
4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 172948432

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 74830862) is 4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline is COc1ccc2c(ccc(C=Cc3ccc(N(C)C)cc3)[n+]2C)c1.
What is the InChIKey of 4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is AJOBSGHWPQLAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2O/c1-22(2)18-9-5-16(6-10-18)7-11-19-12-8-17-15-20(24-4)13-14-21(17)23(19)3/h5-15H,1-4H3/q+1.
What are the key properties of 4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 319.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 74830862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).