(1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide

C10H15BrN2O2 — CID 3051440

IUPAC(1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide
SMILESCN(C)C(=O)OCc1ccc[n+](C)c1.[Br-]
InChIInChI=1S/C10H15N2O2.BrH/c1-11(2)10(13)14-8-9-5-4-6-12(3)7-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1
InChIKeyXLZIJYOONHGGRM-UHFFFAOYSA-M
MW275.15 g/mol
LogP-2.29
Rot. Bonds2

About (1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide

(1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide (PubChem CID 3051440) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide.

Molecular Properties

Compound Name(1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide
PubChem CID3051440
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name(1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide
SMILESCN(C)C(=O)OCc1ccc[n+](C)c1.[Br-]
InChIInChI=1S/C10H15N2O2.BrH/c1-11(2)10(13)14-8-9-5-4-6-12(3)7-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1
InChIKeyXLZIJYOONHGGRM-UHFFFAOYSA-M
XLogP-2.29
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 5-2.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide?
The IUPAC name of (1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide (CID 3051440) is (1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide.
What is the SMILES notation for (1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide?
The canonical SMILES for (1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide is CN(C)C(=O)OCc1ccc[n+](C)c1.[Br-].
What is the InChIKey of (1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide?
The InChIKey is XLZIJYOONHGGRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N2O2.BrH/c1-11(2)10(13)14-8-9-5-4-6-12(3)7-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide?
(1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide has a molecular weight of 275.15 g/mol, XLogP of -2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyridin-1-ium-3-yl)methyl N,N-dimethylcarbamate bromide is sourced from PubChem (CID 3051440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).