2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium

C19H18NO+ — CID 6174898

IUPAC2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
SMILESCOc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1
InChIInChI=1S/C19H18NO/c1-20-17(12-10-16-5-3-4-6-19(16)20)11-7-15-8-13-18(21-2)14-9-15/h3-14H,1-2H3/q+1/b11-7+
InChIKeyLWTHOCBZFFQOLY-YRNVUSSQSA-N
MW276.36 g/mol
LogP3.84
Rot. Bonds3

About 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium

2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium (PubChem CID 6174898) has the molecular formula C19H18NO+ and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium.

Molecular Properties

Compound Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
PubChem CID6174898
Molecular FormulaC19H18NO+
Molecular Weight276.36 g/mol
Exact Mass276.14
IUPAC Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
SMILESCOc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1
InChIInChI=1S/C19H18NO/c1-20-17(12-10-16-5-3-4-6-19(16)20)11-7-15-8-13-18(21-2)14-9-15/h3-14H,1-2H3/q+1/b11-7+
InChIKeyLWTHOCBZFFQOLY-YRNVUSSQSA-N
XLogP3.84
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium?
The IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium (CID 6174898) is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium.
What is the SMILES notation for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium?
The canonical SMILES for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium is COc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.
What is the InChIKey of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium?
The InChIKey is LWTHOCBZFFQOLY-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H18NO/c1-20-17(12-10-16-5-3-4-6-19(16)20)11-7-15-8-13-18(21-2)14-9-15/h3-14H,1-2H3/q+1/b11-7+.
What are the key properties of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium?
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium has a molecular weight of 276.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium is sourced from PubChem (CID 6174898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).