2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate

C19H20INO3 — CID 139071916

IUPAC2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate
SMILESCOc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1O.O.[I-]
InChIInChI=1S/C19H17NO2.HI.H2O/c1-20-16(11-9-15-5-3-4-6-17(15)20)10-7-14-8-12-19(22-2)18(21)13-14;;/h3-13H,1-2H3;1H;1H2/b10-7+;;
InChIKeyGLCOQOWETAIXLU-WRQJSNHTSA-N
MW437.28 g/mol
LogP-0.27
Rot. Bonds3

About 2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate

2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate (PubChem CID 139071916) has the molecular formula C19H20INO3 and a molecular weight of 437.28 g/mol. Its IUPAC name is 2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate.

Molecular Properties

Compound Name2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate
PubChem CID139071916
Molecular FormulaC19H20INO3
Molecular Weight437.28 g/mol
Exact Mass437.05
IUPAC Name2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate
SMILESCOc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1O.O.[I-]
InChIInChI=1S/C19H17NO2.HI.H2O/c1-20-16(11-9-15-5-3-4-6-17(15)20)10-7-14-8-12-19(22-2)18(21)13-14;;/h3-13H,1-2H3;1H;1H2/b10-7+;;
InChIKeyGLCOQOWETAIXLU-WRQJSNHTSA-N
XLogP-0.27
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide
CID 118736714
benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 166450315
2-methoxy-5-[(E)-2-naphthalen-2-ylethenyl]phenol
CID 11231216
2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate
CID 139071802
2-methoxy-5-[(Z)-2-phenylethenyl]phenol
CID 6473980
2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 91055292
2-methoxy-5-[(E)-2-quinolin-2-ylethenyl]phenol
CID 5474190
2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide
CID 70577732
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol
CID 59595288
1-(3-hydroxy-4-methoxyphenyl)-7-naphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 68550038
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide
CID 54607793
2-[(Z)-2-(4-methoxyphenyl)ethenyl]-1-oxidoquinolin-1-ium
CID 18527793

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate?
The IUPAC name of 2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate (CID 139071916) is 2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate.
What is the SMILES notation for 2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate?
The canonical SMILES for 2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate is COc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1O.O.[I-].
What is the InChIKey of 2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate?
The InChIKey is GLCOQOWETAIXLU-WRQJSNHTSA-N. The full InChI is InChI=1S/C19H17NO2.HI.H2O/c1-20-16(11-9-15-5-3-4-6-17(15)20)10-7-14-8-12-19(22-2)18(21)13-14;;/h3-13H,1-2H3;1H;1H2/b10-7+;;.
What are the key properties of 2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate?
2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate has a molecular weight of 437.28 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate is sourced from PubChem (CID 139071916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).