trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide

C10H16BrN2O2+ — CID 158938234

IUPACtrimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide
SMILESC[n+]1cccc(OC(=O)[N+](C)(C)C)c1.[Br-]
InChIInChI=1S/C10H16N2O2.BrH/c1-11-7-5-6-9(8-11)14-10(13)12(2,3)4;/h5-8H,1-4H3;1H/q+2;/p-1
InChIKeyBDCCVLHIXPEBLT-UHFFFAOYSA-M
MW276.15 g/mol
LogP-2.28
Rot. Bonds1

About trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide

trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide (PubChem CID 158938234) has the molecular formula C10H16BrN2O2+ and a molecular weight of 276.15 g/mol. Its IUPAC name is trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide.

Molecular Properties

Compound Nametrimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide
PubChem CID158938234
Molecular FormulaC10H16BrN2O2+
Molecular Weight276.15 g/mol
Exact Mass275.04
IUPAC Nametrimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide
SMILESC[n+]1cccc(OC(=O)[N+](C)(C)C)c1.[Br-]
InChIInChI=1S/C10H16N2O2.BrH/c1-11-7-5-6-9(8-11)14-10(13)12(2,3)4;/h5-8H,1-4H3;1H/q+2;/p-1
InChIKeyBDCCVLHIXPEBLT-UHFFFAOYSA-M
XLogP-2.28
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 5-2.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(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
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate
CID 44890118
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
1-methyl-N-oxidopyridin-1-ium-3-carboxamide
CID 51373503
[1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride
CID 3052949
[4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate
CID 122212678
(1-methylpyridin-1-ium-4-yl) acetate
CID 20715116
(1-methylpyridin-1-ium-3-yl)methanediol
CID 14065284
1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium
CID 69032803

Frequently Asked Questions

What is the IUPAC name of trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide?
The IUPAC name of trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide (CID 158938234) is trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide.
What is the SMILES notation for trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide?
The canonical SMILES for trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide is C[n+]1cccc(OC(=O)[N+](C)(C)C)c1.[Br-].
What is the InChIKey of trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide?
The InChIKey is BDCCVLHIXPEBLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O2.BrH/c1-11-7-5-6-9(8-11)14-10(13)12(2,3)4;/h5-8H,1-4H3;1H/q+2;/p-1.
What are the key properties of trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide?
trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide has a molecular weight of 276.15 g/mol, XLogP of -2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylazanium bromide is sourced from PubChem (CID 158938234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).