1-ethyl-2-iodo-6-methoxyquinolin-1-ium

C12H13INO+ — CID 3098808

IUPAC1-ethyl-2-iodo-6-methoxyquinolin-1-ium
SMILESCC[n+]1c(I)ccc2cc(OC)ccc21
InChIInChI=1S/C12H13INO/c1-3-14-11-6-5-10(15-2)8-9(11)4-7-12(14)13/h4-8H,3H2,1-2H3/q+1
InChIKeyWOSPPXOFCFXKAY-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.76
Rot. Bonds2

About 1-ethyl-2-iodo-6-methoxyquinolin-1-ium

1-ethyl-2-iodo-6-methoxyquinolin-1-ium (PubChem CID 3098808) has the molecular formula C12H13INO+ and a molecular weight of 314.15 g/mol. Its IUPAC name is 1-ethyl-2-iodo-6-methoxyquinolin-1-ium.

Molecular Properties

Compound Name1-ethyl-2-iodo-6-methoxyquinolin-1-ium
PubChem CID3098808
Molecular FormulaC12H13INO+
Molecular Weight314.15 g/mol
Exact Mass314.00
IUPAC Name1-ethyl-2-iodo-6-methoxyquinolin-1-ium
SMILESCC[n+]1c(I)ccc2cc(OC)ccc21
InChIInChI=1S/C12H13INO/c1-3-14-11-6-5-10(15-2)8-9(11)4-7-12(14)13/h4-8H,3H2,1-2H3/q+1
InChIKeyWOSPPXOFCFXKAY-UHFFFAOYSA-N
XLogP2.76
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-1,2-dimethylquinolin-1-ium
CID 785074
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 45488821
3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
CID 158804458
3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole
CID 3621482
6-methoxy-1-propylquinolin-1-ium
CID 782024
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole
CID 6073677
anisole;ethane;2-methoxynaphthalene;propane
CID 158674412
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
2-methoxy-6-(4-methoxyphenyl)naphthalene
CID 11149734
6-methoxy-1-oxidoquinolin-1-ium;dihydrate
CID 2724229
6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
CID 4155025
2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
CID 54587941

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-iodo-6-methoxyquinolin-1-ium?
The IUPAC name of 1-ethyl-2-iodo-6-methoxyquinolin-1-ium (CID 3098808) is 1-ethyl-2-iodo-6-methoxyquinolin-1-ium.
What is the SMILES notation for 1-ethyl-2-iodo-6-methoxyquinolin-1-ium?
The canonical SMILES for 1-ethyl-2-iodo-6-methoxyquinolin-1-ium is CC[n+]1c(I)ccc2cc(OC)ccc21.
What is the InChIKey of 1-ethyl-2-iodo-6-methoxyquinolin-1-ium?
The InChIKey is WOSPPXOFCFXKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13INO/c1-3-14-11-6-5-10(15-2)8-9(11)4-7-12(14)13/h4-8H,3H2,1-2H3/q+1.
What are the key properties of 1-ethyl-2-iodo-6-methoxyquinolin-1-ium?
1-ethyl-2-iodo-6-methoxyquinolin-1-ium has a molecular weight of 314.15 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-iodo-6-methoxyquinolin-1-ium is sourced from PubChem (CID 3098808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).