1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium

C21H22NO3+ — CID 53315592

IUPAC1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
SMILESCOc1cc(/C=C/c2cc[n+](C)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H22NO3/c1-22-12-11-16(17-7-5-6-8-18(17)22)10-9-15-13-19(23-2)21(25-4)20(14-15)24-3/h5-14H,1-4H3/q+1/b10-9+
InChIKeyABTMCBPQBGCUNR-MDZDMXLPSA-N
MW336.41 g/mol
LogP3.86
Rot. Bonds5

About 1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium

1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium (PubChem CID 53315592) has the molecular formula C21H22NO3+ and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
PubChem CID53315592
Molecular FormulaC21H22NO3+
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
SMILESCOc1cc(/C=C/c2cc[n+](C)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H22NO3/c1-22-12-11-16(17-7-5-6-8-18(17)22)10-9-15-13-19(23-2)21(25-4)20(14-15)24-3/h5-14H,1-4H3/q+1/b10-9+
InChIKeyABTMCBPQBGCUNR-MDZDMXLPSA-N
XLogP3.86
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate
CID 54248660
1,4-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene
CID 59742495
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
CID 22670767
1-methyl-4-(2-pyridin-4-ylethenyl)quinolin-1-ium
CID 3810456
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 54063105
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
CID 54610208
trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium
CID 53315270
1,2,3-trimethoxy-5-[2-(2,4,5-trimethoxyphenyl)ethenyl]benzene
CID 85446251
1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide
CID 54608217
5-[(E)-2-(4-fluoro-2-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460433
3-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
CID 69301541
N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 3378359

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium?
The IUPAC name of 1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium (CID 53315592) is 1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium.
What is the SMILES notation for 1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium?
The canonical SMILES for 1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium is COc1cc(/C=C/c2cc[n+](C)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium?
The InChIKey is ABTMCBPQBGCUNR-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22NO3/c1-22-12-11-16(17-7-5-6-8-18(17)22)10-9-15-13-19(23-2)21(25-4)20(14-15)24-3/h5-14H,1-4H3/q+1/b10-9+.
What are the key properties of 1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium?
1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium has a molecular weight of 336.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium is sourced from PubChem (CID 53315592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).