6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide

C18H16IN3O5 — CID 139255773

IUPAC6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide
SMILESCC[n+]1c(C)ccc2cc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc21.[I-]
InChIInChI=1S/C18H16N3O5.HI/c1-3-19-12(2)4-5-13-10-15(7-8-16(13)19)26-18-9-6-14(20(22)23)11-17(18)21(24)25;/h4-11H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyKWNHSJFYKCTWHD-UHFFFAOYSA-M
MW481.25 g/mol
LogP1.07
Rot. Bonds5

About 6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide

6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide (PubChem CID 139255773) has the molecular formula C18H16IN3O5 and a molecular weight of 481.25 g/mol. Its IUPAC name is 6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide.

Molecular Properties

Compound Name6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide
PubChem CID139255773
Molecular FormulaC18H16IN3O5
Molecular Weight481.25 g/mol
Exact Mass481.01
IUPAC Name6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide
SMILESCC[n+]1c(C)ccc2cc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc21.[I-]
InChIInChI=1S/C18H16N3O5.HI/c1-3-19-12(2)4-5-13-10-15(7-8-16(13)19)26-18-9-6-14(20(22)23)11-17(18)21(24)25;/h4-11H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyKWNHSJFYKCTWHD-UHFFFAOYSA-M
XLogP1.07
TPSA99.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide?
The IUPAC name of 6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide (CID 139255773) is 6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide.
What is the SMILES notation for 6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide?
The canonical SMILES for 6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide is CC[n+]1c(C)ccc2cc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc21.[I-].
What is the InChIKey of 6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide?
The InChIKey is KWNHSJFYKCTWHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N3O5.HI/c1-3-19-12(2)4-5-13-10-15(7-8-16(13)19)26-18-9-6-14(20(22)23)11-17(18)21(24)25;/h4-11H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide?
6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide has a molecular weight of 481.25 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide is sourced from PubChem (CID 139255773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).