4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium

C20H20N+ — CID 22670767

IUPAC4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
SMILESCc1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1C
InChIInChI=1S/C20H20N/c1-15-8-9-17(14-16(15)2)10-11-18-12-13-21(3)20-7-5-4-6-19(18)20/h4-14H,1-3H3/q+1/b11-10+
InChIKeyPFMNHRMAXDFJPV-ZHACJKMWSA-N
MW274.39 g/mol
LogP4.45
Rot. Bonds2

About 4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium

4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium (PubChem CID 22670767) has the molecular formula C20H20N+ and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium.

Molecular Properties

Compound Name4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
PubChem CID22670767
Molecular FormulaC20H20N+
Molecular Weight274.39 g/mol
Exact Mass274.16
IUPAC Name4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
SMILESCc1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1C
InChIInChI=1S/C20H20N/c1-15-8-9-17(14-16(15)2)10-11-18-12-13-21(3)20-7-5-4-6-19(18)20/h4-14H,1-3H3/q+1/b11-10+
InChIKeyPFMNHRMAXDFJPV-ZHACJKMWSA-N
XLogP4.45
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
CID 54610208
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde
CID 53315504
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 54063105
1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 53315592
trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium
CID 53315270
1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide
CID 54608217
1-methyl-4-(2-pyridin-4-ylethenyl)quinolin-1-ium
CID 3810456
N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 3378359
[2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate
CID 54248660
2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 174647077
butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 174658800
6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium
CID 134910374

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium?
The IUPAC name of 4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium (CID 22670767) is 4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium.
What is the SMILES notation for 4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium?
The canonical SMILES for 4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium is Cc1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1C.
What is the InChIKey of 4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium?
The InChIKey is PFMNHRMAXDFJPV-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20N/c1-15-8-9-17(14-16(15)2)10-11-18-12-13-21(3)20-7-5-4-6-19(18)20/h4-14H,1-3H3/q+1/b11-10+.
What are the key properties of 4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium?
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium has a molecular weight of 274.39 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium is sourced from PubChem (CID 22670767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).