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

C9H13BrN2O2 — CID 7550

IUPAC(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]
InChIInChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1
InChIKeyVNYBTNPBYXSMOO-UHFFFAOYSA-M
MW261.12 g/mol
LogP-2.42
Rot. Bonds1

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

(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide (PubChem CID 7550) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide.

Molecular Properties

Compound Name(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
PubChem CID7550
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]
InChIInChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1
InChIKeyVNYBTNPBYXSMOO-UHFFFAOYSA-M
XLogP-2.42
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 5-2.42
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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Related Compounds

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CID 4991
Distigmine
CID 3116
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CID 23719
3-Pyridyl acetate
CID 87289
Norpyridostigmine
CID 98821
N-methyl-2-(pyridin-3-yloxy)ethanamine
CID 9793858
N,N-dimethyl-2-(pyridin-3-yloxy)ethanamine
CID 10197862
3-(2-(N,N,N-trimethylammonium)ethoxy)pyridine
CID 9794401
3-[[(2S)-1-Methyl-2-azetidinyl]methoxy]pyridine
CID 10654912
3-Phenoxypyridine
CID 200510
2-Bromo-3-methoxypyridine
CID 90364

Frequently Asked Questions

What is the IUPAC name of (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The IUPAC name of (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide (CID 7550) is (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide.
What is the SMILES notation for (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The canonical SMILES for (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide is CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-].
What is the InChIKey of (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The InChIKey is VNYBTNPBYXSMOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1.
What are the key properties of (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide has a molecular weight of 261.12 g/mol, XLogP of -2.42, 1 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) N,N-dimethylcarbamate bromide is sourced from PubChem (CID 7550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).