[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium

C12H19N2O2+ — CID 4456

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IUPAC[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium
SMILESCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
InChIInChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
InChIKeyALWKGYPQUAPLQC-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.94
Rot. Bonds2

About [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium

[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium (PubChem CID 4456) has the molecular formula C12H19N2O2+ and a molecular weight of 223.30 g/mol. Its IUPAC name is [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium
PubChem CID4456
Molecular FormulaC12H19N2O2+
Molecular Weight223.30 g/mol
Exact Mass223.14
IUPAC Name[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium
SMILESCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
InChIInChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
InChIKeyALWKGYPQUAPLQC-UHFFFAOYSA-N
XLogP1.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.94
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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Related Compounds

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CID 31899
Desmedipham
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Neostigmine Bromide
CID 8246
Neostigmine Methylsulfate
CID 5824
Karbutilate
CID 312440
Demecarium Bromide
CID 5965
Formetanate
CID 31099
Benzenaminium, 3,3'-(1,10-decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethyl-
CID 5966
Acetamide, N-(3-methoxyphenyl)-
CID 11494
N,N-Diethyl-m-phenetidine
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Ucm 793
CID 24750192
3-Ureidoanisole
CID 101483

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium?
The IUPAC name of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium (CID 4456) is [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium.
What is the SMILES notation for [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium?
The canonical SMILES for [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium is CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.
What is the InChIKey of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium?
The InChIKey is ALWKGYPQUAPLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1.
What are the key properties of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium?
[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium has a molecular weight of 223.30 g/mol, XLogP of 1.94, 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 is sourced from PubChem (CID 4456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).