N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide

C20H21I2N3O2 — CID 173451289

IUPACN-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide
SMILESC[n+]1ccccc1C(=O)c1ccccc1.C[n+]1ccccc1C=NO.[I-].[I-]
InChIInChI=1S/C13H12NO.C7H8N2O.2HI/c1-14-10-6-5-9-12(14)13(15)11-7-3-2-4-8-11;1-9-5-3-2-4-7(9)6-8-10;;/h2-10H,1H3;2-6H,1H3;2*1H/q+1;;;/p-1
InChIKeyCEEZREBKXLALRO-UHFFFAOYSA-M
MW589.22 g/mol
LogP-3.93
Rot. Bonds3

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

N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide (PubChem CID 173451289) has the molecular formula C20H21I2N3O2 and a molecular weight of 589.22 g/mol. Its IUPAC name is N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide.

Molecular Properties

Compound NameN-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide
PubChem CID173451289
Molecular FormulaC20H21I2N3O2
Molecular Weight589.22 g/mol
Exact Mass588.97
IUPAC NameN-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide
SMILESC[n+]1ccccc1C(=O)c1ccccc1.C[n+]1ccccc1C=NO.[I-].[I-]
InChIInChI=1S/C13H12NO.C7H8N2O.2HI/c1-14-10-6-5-9-12(14)13(15)11-7-3-2-4-8-11;1-9-5-3-2-4-7(9)6-8-10;;/h2-10H,1H3;2-6H,1H3;2*1H/q+1;;;/p-1
InChIKeyCEEZREBKXLALRO-UHFFFAOYSA-M
XLogP-3.93
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.22
LogP ≤ 5-3.93
H-Bond Donors ≤ 51
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

(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate
CID 135959466
hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 135959467
methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 135573580
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;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
CID 173451305
[(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide
CID 71396567
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135683473
[1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone
CID 173451304
1-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]-3-phenylurea chloride
CID 19692550
1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium
CID 92529986
(NE)-N-[[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135525269
1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide
CID 135770300

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide?
The IUPAC name of N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide (CID 173451289) is N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide.
What is the SMILES notation for N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide?
The canonical SMILES for N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide is C[n+]1ccccc1C(=O)c1ccccc1.C[n+]1ccccc1C=NO.[I-].[I-].
What is the InChIKey of N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide?
The InChIKey is CEEZREBKXLALRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12NO.C7H8N2O.2HI/c1-14-10-6-5-9-12(14)13(15)11-7-3-2-4-8-11;1-9-5-3-2-4-7(9)6-8-10;;/h2-10H,1H3;2-6H,1H3;2*1H/q+1;;;/p-1.
What are the key properties of N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide?
N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide has a molecular weight of 589.22 g/mol, XLogP of -3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide is sourced from PubChem (CID 173451289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).