trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium

C21H24N2+2 — CID 53315270

IUPACtrimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium
SMILESC[n+]1ccc(/C=C/c2ccc([N+](C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C21H24N2/c1-22-16-15-18(20-7-5-6-8-21(20)22)12-9-17-10-13-19(14-11-17)23(2,3)4/h5-16H,1-4H3/q+2/b12-9+
InChIKeyOKZAQNJZMAPHEF-FMIVXFBMSA-N
MW304.44 g/mol
LogP4.03
Rot. Bonds3

About trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium

trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium (PubChem CID 53315270) has the molecular formula C21H24N2+2 and a molecular weight of 304.44 g/mol. Its IUPAC name is trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium
PubChem CID53315270
Molecular FormulaC21H24N2+2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Nametrimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium
SMILESC[n+]1ccc(/C=C/c2ccc([N+](C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C21H24N2/c1-22-16-15-18(20-7-5-6-8-21(20)22)12-9-17-10-13-19(14-11-17)23(2,3)4/h5-16H,1-4H3/q+2/b12-9+
InChIKeyOKZAQNJZMAPHEF-FMIVXFBMSA-N
XLogP4.03
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium?
The IUPAC name of trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium (CID 53315270) is trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium.
What is the SMILES notation for trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium?
The canonical SMILES for trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium is C[n+]1ccc(/C=C/c2ccc([N+](C)(C)C)cc2)c2ccccc21.
What is the InChIKey of trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium?
The InChIKey is OKZAQNJZMAPHEF-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H24N2/c1-22-16-15-18(20-7-5-6-8-21(20)22)12-9-17-10-13-19(14-11-17)23(2,3)4/h5-16H,1-4H3/q+2/b12-9+.
What are the key properties of trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium?
trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium has a molecular weight of 304.44 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium is sourced from PubChem (CID 53315270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).