4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride

C21H23ClN2 — CID 14251796

IUPAC4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
SMILESCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[Cl-]
InChIInChI=1S/C21H23N2.ClH/c1-4-23-20(16-12-18-7-5-6-8-21(18)23)15-11-17-9-13-19(14-10-17)22(2)3;/h5-16H,4H2,1-3H3;1H/q+1;/p-1
InChIKeySQDPIFRZNXQSGX-UHFFFAOYSA-M
MW338.88 g/mol
LogP1.39
Rot. Bonds4

About 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride

4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride (PubChem CID 14251796) has the molecular formula C21H23ClN2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride.

Molecular Properties

Compound Name4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
PubChem CID14251796
Molecular FormulaC21H23ClN2
Molecular Weight338.88 g/mol
Exact Mass338.15
IUPAC Name4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
SMILESCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[Cl-]
InChIInChI=1S/C21H23N2.ClH/c1-4-23-20(16-12-18-7-5-6-8-21(18)23)15-11-17-9-13-19(14-10-17)22(2)3;/h5-16H,4H2,1-3H3;1H/q+1;/p-1
InChIKeySQDPIFRZNXQSGX-UHFFFAOYSA-M
XLogP1.39
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
CID 54378783
1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
CID 126960352
[4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid
CID 102497187
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol
CID 59595288
4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 58082011
1-ethyl-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 86160184
4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 67680807
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium
CID 6139447
N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 75086790
N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline
CID 91456994
N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide
CID 555196

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride?
The IUPAC name of 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride (CID 14251796) is 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride.
What is the SMILES notation for 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride?
The canonical SMILES for 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride is CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[Cl-].
What is the InChIKey of 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride?
The InChIKey is SQDPIFRZNXQSGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N2.ClH/c1-4-23-20(16-12-18-7-5-6-8-21(18)23)15-11-17-9-13-19(14-10-17)22(2)3;/h5-16H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride?
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride has a molecular weight of 338.88 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride is sourced from PubChem (CID 14251796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).