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

C9H13N2O2+ — CID 71751888

IUPAC(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)Oc1ccc[n+](C)c1)C([2H])([2H])[2H]
InChIInChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1/i1D3,2D3
InChIKeyRVOLLAQWKVFTGE-WFGJKAKNSA-N
MW187.25 g/mol
LogP0.57
Rot. Bonds3

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

(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate (PubChem CID 71751888) has the molecular formula C9H13N2O2+ and a molecular weight of 187.25 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate.

Molecular Properties

Compound Name(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate
PubChem CID71751888
Molecular FormulaC9H13N2O2+
Molecular Weight187.25 g/mol
Exact Mass187.13
IUPAC Name(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)Oc1ccc[n+](C)c1)C([2H])([2H])[2H]
InChIInChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1/i1D3,2D3
InChIKeyRVOLLAQWKVFTGE-WFGJKAKNSA-N
XLogP0.57
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 50.57
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 bromide
CID 71751887
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?
The IUPAC name of (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate (CID 71751888) is (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate.
What is the SMILES notation for (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate?
The canonical SMILES for (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate is [2H]C([2H])([2H])N(C(=O)Oc1ccc[n+](C)c1)C([2H])([2H])[2H].
What is the InChIKey of (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate?
The InChIKey is RVOLLAQWKVFTGE-WFGJKAKNSA-N. The full InChI is InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1/i1D3,2D3.
What are the key properties of (1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate?
(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate has a molecular weight of 187.25 g/mol, XLogP of 0.57, 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 is sourced from PubChem (CID 71751888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).