[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate

C12H21BrN2O3 — CID 177003345

IUPAC[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate
SMILESCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.O.[Br-]
InChIInChI=1S/C12H19N2O2.BrH.H2O/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;;/h6-9H,1-5H3;1H;1H2/q+1;;/p-1
InChIKeyOYVHFONEPPTWED-UHFFFAOYSA-M
MW321.22 g/mol
LogP-1.88
Rot. Bonds2

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

[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate (PubChem CID 177003345) has the molecular formula C12H21BrN2O3 and a molecular weight of 321.22 g/mol. Its IUPAC name is [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate.

Molecular Properties

Compound Name[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate
PubChem CID177003345
Molecular FormulaC12H21BrN2O3
Molecular Weight321.22 g/mol
Exact Mass320.07
IUPAC Name[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate
SMILESCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.O.[Br-]
InChIInChI=1S/C12H19N2O2.BrH.H2O/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;;/h6-9H,1-5H3;1H;1H2/q+1;;/p-1
InChIKeyOYVHFONEPPTWED-UHFFFAOYSA-M
XLogP-1.88
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 5-1.88
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;hydrate?
The IUPAC name of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate (CID 177003345) is [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate.
What is the SMILES notation for [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate?
The canonical SMILES for [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate is CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.O.[Br-].
What is the InChIKey of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate?
The InChIKey is OYVHFONEPPTWED-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N2O2.BrH.H2O/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;;/h6-9H,1-5H3;1H;1H2/q+1;;/p-1.
What are the key properties of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate?
[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate has a molecular weight of 321.22 g/mol, XLogP of -1.88, 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;hydrate is sourced from PubChem (CID 177003345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).