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

C20H28I2N4O2 — CID 173451316

IUPACN-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
SMILESC[n+]1cccc(C(=O)NC2CCCCC2)c1.C[n+]1ccccc1C=NO.[I-].[I-]
InChIInChI=1S/C13H18N2O.C7H8N2O.2HI/c1-15-9-5-6-11(10-15)13(16)14-12-7-3-2-4-8-12;1-9-5-3-2-4-7(9)6-8-10;;/h5-6,9-10,12H,2-4,7-8H2,1H3;2-6H,1H3;2*1H
InChIKeyFCKZJALXFVMPTE-UHFFFAOYSA-N
MW610.28 g/mol
LogP-4.10
Rot. Bonds3

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

N-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide (PubChem CID 173451316) has the molecular formula C20H28I2N4O2 and a molecular weight of 610.28 g/mol. Its IUPAC name is N-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide.

Molecular Properties

Compound NameN-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
PubChem CID173451316
Molecular FormulaC20H28I2N4O2
Molecular Weight610.28 g/mol
Exact Mass610.03
IUPAC NameN-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
SMILESC[n+]1cccc(C(=O)NC2CCCCC2)c1.C[n+]1ccccc1C=NO.[I-].[I-]
InChIInChI=1S/C13H18N2O.C7H8N2O.2HI/c1-15-9-5-6-11(10-15)13(16)14-12-7-3-2-4-8-12;1-9-5-3-2-4-7(9)6-8-10;;/h5-6,9-10,12H,2-4,7-8H2,1H3;2-6H,1H3;2*1H
InChIKeyFCKZJALXFVMPTE-UHFFFAOYSA-N
XLogP-4.10
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.28
LogP ≤ 5-4.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide
CID 10459128
N-cyclohexyl-5-methylcyclodeca-1,3,5,7,9-pentaene-1-carboxamide
CID 171081015
N-cyclooctyl-4-methylbenzamide
CID 3995245
N-(4-cyclohexylcyclooctyl)benzamide
CID 166761299
4-benzamido-N-cyclopentylbenzamide
CID 1262350
N-cyclooctyl-3-methylbenzamide
CID 966011
N-cyclopentyl-4-sulfanylbenzamide
CID 71194494
cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
CID 22402671
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide
CID 139055719
4-N-cycloheptyl-1-N-[2-(dimethylamino)ethyl]benzene-1,4-dicarboxamide
CID 109045756
N-cycloheptyl-4-(methylamino)benzamide
CID 62165627
N-cyclohexyl-2-oxo-2-phenylacetamide
CID 11436176

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide?
The IUPAC name of N-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide (CID 173451316) is N-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide.
What is the SMILES notation for N-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide?
The canonical SMILES for N-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide is C[n+]1cccc(C(=O)NC2CCCCC2)c1.C[n+]1ccccc1C=NO.[I-].[I-].
What is the InChIKey of N-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide?
The InChIKey is FCKZJALXFVMPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O.C7H8N2O.2HI/c1-15-9-5-6-11(10-15)13(16)14-12-7-3-2-4-8-12;1-9-5-3-2-4-7(9)6-8-10;;/h5-6,9-10,12H,2-4,7-8H2,1H3;2-6H,1H3;2*1H.
What are the key properties of N-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide?
N-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide has a molecular weight of 610.28 g/mol, XLogP of -4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-methylpyridin-1-ium-3-carboxamide;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide is sourced from PubChem (CID 173451316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).