[1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride

C10H15ClN2O3 — CID 3052949

IUPAC[1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride
SMILESCN(C)C(=O)Oc1ccc[n+](CCO)c1.[Cl-]
InChIInChI=1S/C10H15N2O3.ClH/c1-11(2)10(14)15-9-4-3-5-12(8-9)6-7-13;/h3-5,8,13H,6-7H2,1-2H3;1H/q+1;/p-1
InChIKeyNXTLDOVTBCOKRD-UHFFFAOYSA-M
MW246.69 g/mol
LogP-2.97
Rot. Bonds3

About [1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride

[1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride (PubChem CID 3052949) has the molecular formula C10H15ClN2O3 and a molecular weight of 246.69 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride.

Molecular Properties

Compound Name[1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride
PubChem CID3052949
Molecular FormulaC10H15ClN2O3
Molecular Weight246.69 g/mol
Exact Mass246.08
IUPAC Name[1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride
SMILESCN(C)C(=O)Oc1ccc[n+](CCO)c1.[Cl-]
InChIInChI=1S/C10H15N2O3.ClH/c1-11(2)10(14)15-9-4-3-5-12(8-9)6-7-13;/h3-5,8,13H,6-7H2,1-2H3;1H/q+1;/p-1
InChIKeyNXTLDOVTBCOKRD-UHFFFAOYSA-M
XLogP-2.97
TPSA53.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 5-2.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
CID 11481
(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate
CID 159443026
(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide
CID 71751887
(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate
CID 71751888
[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride
CID 69220786
[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate
CID 67233646
N-hydroxy-1-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide
CID 87875567
(1,2-dimethylimidazo[1,2-a]pyridin-4-ium-7-yl) N,N-dimethylcarbamate
CID 852447
(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl) N,N-dimethylcarbamate chloride
CID 146109848
[3-(dimethylcarbamoyloxy)phenyl]-diethyl-methylazanium
CID 22622
(4-aminophenyl) N,N-dimethylcarbamate
CID 21427559
(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
CID 3039941

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride?
The IUPAC name of [1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride (CID 3052949) is [1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride.
What is the SMILES notation for [1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride?
The canonical SMILES for [1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride is CN(C)C(=O)Oc1ccc[n+](CCO)c1.[Cl-].
What is the InChIKey of [1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride?
The InChIKey is NXTLDOVTBCOKRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N2O3.ClH/c1-11(2)10(14)15-9-4-3-5-12(8-9)6-7-13;/h3-5,8,13H,6-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride?
[1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride has a molecular weight of 246.69 g/mol, XLogP of -2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride is sourced from PubChem (CID 3052949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).