butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide

C18H25I2N3O3 — CID 173451305

IUPACbutyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
SMILESCCCCOC(=O)c1ccc[n+](C)c1.C[n+]1ccccc1C=NO.[I-].[I-]
InChIInChI=1S/C11H16NO2.C7H8N2O.2HI/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10;1-9-5-3-2-4-7(9)6-8-10;;/h5-7,9H,3-4,8H2,1-2H3;2-6H,1H3;2*1H/q+1;;;/p-1
InChIKeyPRIFPQYPKUVEPP-UHFFFAOYSA-M
MW585.22 g/mol
LogP-4.20
Rot. Bonds5

About butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide

butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide (PubChem CID 173451305) has the molecular formula C18H25I2N3O3 and a molecular weight of 585.22 g/mol. Its IUPAC name is butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide.

Molecular Properties

Compound Namebutyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
PubChem CID173451305
Molecular FormulaC18H25I2N3O3
Molecular Weight585.22 g/mol
Exact Mass585.00
IUPAC Namebutyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
SMILESCCCCOC(=O)c1ccc[n+](C)c1.C[n+]1ccccc1C=NO.[I-].[I-]
InChIInChI=1S/C11H16NO2.C7H8N2O.2HI/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10;1-9-5-3-2-4-7(9)6-8-10;;/h5-7,9H,3-4,8H2,1-2H3;2-6H,1H3;2*1H/q+1;;;/p-1
InChIKeyPRIFPQYPKUVEPP-UHFFFAOYSA-M
XLogP-4.20
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.22
LogP ≤ 5-4.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
CID 173451306
butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate
CID 87431787
methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate
CID 159733455
(111C)butyl benzoate
CID 11994383
8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 11671438
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 11664454
ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate
CID 135467733
pentadecyl 1-oxidopyridin-1-ium-3-carboxylate
CID 54279257
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433

Frequently Asked Questions

What is the IUPAC name of butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide?
The IUPAC name of butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide (CID 173451305) is butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide.
What is the SMILES notation for butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide?
The canonical SMILES for butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide is CCCCOC(=O)c1ccc[n+](C)c1.C[n+]1ccccc1C=NO.[I-].[I-].
What is the InChIKey of butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide?
The InChIKey is PRIFPQYPKUVEPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16NO2.C7H8N2O.2HI/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10;1-9-5-3-2-4-7(9)6-8-10;;/h5-7,9H,3-4,8H2,1-2H3;2-6H,1H3;2*1H/q+1;;;/p-1.
What are the key properties of butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide?
butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide has a molecular weight of 585.22 g/mol, XLogP of -4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide is sourced from PubChem (CID 173451305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).