N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide

C9H14I2N2O3 — CID 21151622

IUPACN,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide
SMILESCN(C)C(=O)[O-].C[n+]1cccc(O)c1I.I
InChIInChI=1S/C6H6INO.C3H7NO2.HI/c1-8-4-2-3-5(9)6(8)7;1-4(2)3(5)6;/h2-4H,1H3;1-2H3,(H,5,6);1H
InChIKeyKMPQXVABUOOCMQ-UHFFFAOYSA-N
MW452.03 g/mol
LogP0.33
Rot. Bonds

About N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide

N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide (PubChem CID 21151622) has the molecular formula C9H14I2N2O3 and a molecular weight of 452.03 g/mol. Its IUPAC name is N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide.

Molecular Properties

Compound NameN,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide
PubChem CID21151622
Molecular FormulaC9H14I2N2O3
Molecular Weight452.03 g/mol
Exact Mass451.91
IUPAC NameN,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide
SMILESCN(C)C(=O)[O-].C[n+]1cccc(O)c1I.I
InChIInChI=1S/C6H6INO.C3H7NO2.HI/c1-8-4-2-3-5(9)6(8)7;1-4(2)3(5)6;/h2-4H,1H3;1-2H3,(H,5,6);1H
InChIKeyKMPQXVABUOOCMQ-UHFFFAOYSA-N
XLogP0.33
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.03
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
CID 3039941
N,N-dimethylcarbamate;1,6-dimethylpyridin-1-ium-3-ol;bromide
CID 21152720
1,2-dimethylpyridin-1-ium-3-ol
CID 4271972
1-methylquinolin-1-ium acetate
CID 22998708
N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide
CID 135856029
2-amino-1-methylpyridin-1-ium-3-ol iodide
CID 174810358
CID 156614162
CID 156614162
N,N-dimethylmethanamine;4-hydroxy-N,N-dimethylbenzamide
CID 143686918
1,2-dimethylpyridin-1-ium;2,2,2-trifluoroacetate
CID 67299143
N,N-dimethyl-4-sulfamoylbenzamide
CID 10353728
1-(2-fluoro-1-methylpyridin-1-ium-3-yl)ethanone
CID 10518519
4-hydroxy-N,N,3-trimethylbenzamide
CID 59263635

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide?
The IUPAC name of N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide (CID 21151622) is N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide.
What is the SMILES notation for N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide?
The canonical SMILES for N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide is CN(C)C(=O)[O-].C[n+]1cccc(O)c1I.I.
What is the InChIKey of N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide?
The InChIKey is KMPQXVABUOOCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO.C3H7NO2.HI/c1-8-4-2-3-5(9)6(8)7;1-4(2)3(5)6;/h2-4H,1H3;1-2H3,(H,5,6);1H.
What are the key properties of N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide?
N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide has a molecular weight of 452.03 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide is sourced from PubChem (CID 21151622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).