(E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide

C19H17IN2O — CID 171376903

IUPAC(E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide
SMILESC[n+]1c(/C=C/C([O-])=N/c2ccccc2)ccc2ccccc21.I
InChIInChI=1S/C19H16N2O.HI/c1-21-17(12-11-15-7-5-6-10-18(15)21)13-14-19(22)20-16-8-3-2-4-9-16;/h2-14H,1H3;1H/b14-13+;
InChIKeyFKANQGFMPPHSEY-IERUDJENSA-N
MW416.26 g/mol
LogP3.39
Rot. Bonds3

About (E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide

(E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide (PubChem CID 171376903) has the molecular formula C19H17IN2O and a molecular weight of 416.26 g/mol. Its IUPAC name is (E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide.

Molecular Properties

Compound Name(E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide
PubChem CID171376903
Molecular FormulaC19H17IN2O
Molecular Weight416.26 g/mol
Exact Mass416.04
IUPAC Name(E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide
SMILESC[n+]1c(/C=C/C([O-])=N/c2ccccc2)ccc2ccccc21.I
InChIInChI=1S/C19H16N2O.HI/c1-21-17(12-11-15-7-5-6-10-18(15)21)13-14-19(22)20-16-8-3-2-4-9-16;/h2-14H,1H3;1H/b14-13+;
InChIKeyFKANQGFMPPHSEY-IERUDJENSA-N
XLogP3.39
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide?
The IUPAC name of (E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide (CID 171376903) is (E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide.
What is the SMILES notation for (E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide?
The canonical SMILES for (E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide is C[n+]1c(/C=C/C([O-])=N/c2ccccc2)ccc2ccccc21.I.
What is the InChIKey of (E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide?
The InChIKey is FKANQGFMPPHSEY-IERUDJENSA-N. The full InChI is InChI=1S/C19H16N2O.HI/c1-21-17(12-11-15-7-5-6-10-18(15)21)13-14-19(22)20-16-8-3-2-4-9-16;/h2-14H,1H3;1H/b14-13+;.
What are the key properties of (E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide?
(E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide has a molecular weight of 416.26 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide is sourced from PubChem (CID 171376903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).