[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide

C12H19BrN2O2 — CID 8246

IUPAC[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide
SMILESCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]
InChIInChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1
InChIKeyLULNWZDBKTWDGK-UHFFFAOYSA-M
MW303.20 g/mol
LogP-1.05
Rot. Bonds2

About [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide

[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide (PubChem CID 8246) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide.

Molecular Properties

Compound Name[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide
PubChem CID8246
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide
SMILESCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]
InChIInChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1
InChIKeyLULNWZDBKTWDGK-UHFFFAOYSA-M
XLogP-1.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide?
The IUPAC name of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide (CID 8246) is [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide.
What is the SMILES notation for [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide?
The canonical SMILES for [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide is CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-].
What is the InChIKey of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide?
The InChIKey is LULNWZDBKTWDGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1.
What are the key properties of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide?
[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide has a molecular weight of 303.20 g/mol, XLogP of -1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide is sourced from PubChem (CID 8246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).