(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide

C9H12I2N2O2 — CID 3039940

IUPAC(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1I.[I-]
InChIInChI=1S/C9H12IN2O2.HI/c1-11(2)9(13)14-7-5-4-6-12(3)8(7)10;/h4-6H,1-3H3;1H/q+1;/p-1
InChIKeyGQDMXOCVMTUXIB-UHFFFAOYSA-M
MW434.02 g/mol
LogP-1.82
Rot. Bonds1

About (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide

(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide (PubChem CID 3039940) has the molecular formula C9H12I2N2O2 and a molecular weight of 434.02 g/mol. Its IUPAC name is (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide.

Molecular Properties

Compound Name(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide
PubChem CID3039940
Molecular FormulaC9H12I2N2O2
Molecular Weight434.02 g/mol
Exact Mass433.90
IUPAC Name(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1I.[I-]
InChIInChI=1S/C9H12IN2O2.HI/c1-11(2)9(13)14-7-5-4-6-12(3)8(7)10;/h4-6H,1-3H3;1H/q+1;/p-1
InChIKeyGQDMXOCVMTUXIB-UHFFFAOYSA-M
XLogP-1.82
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.02
LogP ≤ 5-1.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

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CID 7550
Pyridostigmine
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Distigmine
CID 3116
Distigmine Bromide
CID 27522
3-Methoxypyridine
CID 23719
3-Pyridyl acetate
CID 87289
Norpyridostigmine
CID 98821
3-(2-(N,N,N-trimethylammonium)ethoxy)pyridine
CID 9794401
N,N-dimethyl-2-(pyridin-3-yloxy)ethanamine
CID 10197862
3-[[(2S)-1-Methyl-2-azetidinyl]methoxy]pyridine
CID 10654912
Benzpyrinium Bromide
CID 11481
3-(Ethenyloxy)pyridine
CID 15102884

Frequently Asked Questions

What is the IUPAC name of (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide?
The IUPAC name of (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide (CID 3039940) is (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide.
What is the SMILES notation for (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide?
The canonical SMILES for (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide is CN(C)C(=O)Oc1ccc[n+](C)c1I.[I-].
What is the InChIKey of (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide?
The InChIKey is GQDMXOCVMTUXIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12IN2O2.HI/c1-11(2)9(13)14-7-5-4-6-12(3)8(7)10;/h4-6H,1-3H3;1H/q+1;/p-1.
What are the key properties of (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide?
(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide has a molecular weight of 434.02 g/mol, XLogP of -1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate iodide is sourced from PubChem (CID 3039940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).