N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide

C21H21IN2O — CID 6453313

IUPACN-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide
SMILESCC[n+]1ccc(/C=C/N(C(C)=O)c2ccccc2)c2ccccc21.[I-]
InChIInChI=1S/C21H21N2O.HI/c1-3-22-15-13-18(20-11-7-8-12-21(20)22)14-16-23(17(2)24)19-9-5-4-6-10-19;/h4-16H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyNXZGOGNYLFLEPQ-UHFFFAOYSA-M
MW444.32 g/mol
LogP1.17
Rot. Bonds4

About N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide

N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide (PubChem CID 6453313) has the molecular formula C21H21IN2O and a molecular weight of 444.32 g/mol. Its IUPAC name is N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide.

Molecular Properties

Compound NameN-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide
PubChem CID6453313
Molecular FormulaC21H21IN2O
Molecular Weight444.32 g/mol
Exact Mass444.07
IUPAC NameN-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide
SMILESCC[n+]1ccc(/C=C/N(C(C)=O)c2ccccc2)c2ccccc21.[I-]
InChIInChI=1S/C21H21N2O.HI/c1-3-22-15-13-18(20-11-7-8-12-21(20)22)14-16-23(17(2)24)19-9-5-4-6-10-19;/h4-16H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyNXZGOGNYLFLEPQ-UHFFFAOYSA-M
XLogP1.17
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', '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 N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide?
The IUPAC name of N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide (CID 6453313) is N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide.
What is the SMILES notation for N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide?
The canonical SMILES for N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide is CC[n+]1ccc(/C=C/N(C(C)=O)c2ccccc2)c2ccccc21.[I-].
What is the InChIKey of N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide?
The InChIKey is NXZGOGNYLFLEPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O.HI/c1-3-22-15-13-18(20-11-7-8-12-21(20)22)14-16-23(17(2)24)19-9-5-4-6-10-19;/h4-16H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide?
N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide has a molecular weight of 444.32 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide is sourced from PubChem (CID 6453313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).