(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide

C9H13BrN2O2 — CID 71751887

IUPAC(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide
SMILES[2H]C([2H])([2H])N(C(=O)Oc1ccc[n+](C)c1)C([2H])([2H])[2H].[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/i1D3,2D3;
InChIKeyVNYBTNPBYXSMOO-TXHXQZCNSA-M
MW267.16 g/mol
LogP-2.42
Rot. Bonds3

About (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide

(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide (PubChem CID 71751887) has the molecular formula C9H13BrN2O2 and a molecular weight of 267.16 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide.

Molecular Properties

Compound Name(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide
PubChem CID71751887
Molecular FormulaC9H13BrN2O2
Molecular Weight267.16 g/mol
Exact Mass266.05
IUPAC Name(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide
SMILES[2H]C([2H])([2H])N(C(=O)Oc1ccc[n+](C)c1)C([2H])([2H])[2H].[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/i1D3,2D3;
InChIKeyVNYBTNPBYXSMOO-TXHXQZCNSA-M
XLogP-2.42
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
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

(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate
CID 71751888
trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide
CID 158938234
(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
CID 11481
[1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride
CID 3052949
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate
CID 169437716
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate
CID 159443026
(2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
CID 3040058
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate
CID 14653361
(4-aminophenyl) N,N-dimethylcarbamate
CID 21427559
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121

Frequently Asked Questions

What is the IUPAC name of (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide?
The IUPAC name of (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide (CID 71751887) is (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide.
What is the SMILES notation for (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide?
The canonical SMILES for (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide is [2H]C([2H])([2H])N(C(=O)Oc1ccc[n+](C)c1)C([2H])([2H])[2H].[Br-].
What is the InChIKey of (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide?
The InChIKey is VNYBTNPBYXSMOO-TXHXQZCNSA-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/i1D3,2D3;.
What are the key properties of (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide?
(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide has a molecular weight of 267.16 g/mol, XLogP of -2.42, 3 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-bis(trideuteriomethyl)carbamate bromide is sourced from PubChem (CID 71751887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).