trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide

C12H19IN2O2 — CID 23525

IUPACtrimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide
SMILESCNC(=O)Oc1cc([N+](C)(C)C)ccc1C.[I-]
InChIInChI=1S/C12H18N2O2.HI/c1-9-6-7-10(14(3,4)5)8-11(9)16-12(15)13-2;/h6-8H,1-5H3;1H
InChIKeyJSQPDVNOBZGGNM-UHFFFAOYSA-N
MW350.20 g/mol
LogP-1.09
Rot. Bonds2

About trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide

trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide (PubChem CID 23525) has the molecular formula C12H19IN2O2 and a molecular weight of 350.20 g/mol. Its IUPAC name is trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide
PubChem CID23525
Molecular FormulaC12H19IN2O2
Molecular Weight350.20 g/mol
Exact Mass350.05
IUPAC Nametrimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide
SMILESCNC(=O)Oc1cc([N+](C)(C)C)ccc1C.[I-]
InChIInChI=1S/C12H18N2O2.HI/c1-9-6-7-10(14(3,4)5)8-11(9)16-12(15)13-2;/h6-8H,1-5H3;1H
InChIKeyJSQPDVNOBZGGNM-UHFFFAOYSA-N
XLogP-1.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide?
The IUPAC name of trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide (CID 23525) is trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide.
What is the SMILES notation for trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide?
The canonical SMILES for trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide is CNC(=O)Oc1cc([N+](C)(C)C)ccc1C.[I-].
What is the InChIKey of trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide?
The InChIKey is JSQPDVNOBZGGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.HI/c1-9-6-7-10(14(3,4)5)8-11(9)16-12(15)13-2;/h6-8H,1-5H3;1H.
What are the key properties of trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide?
trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide has a molecular weight of 350.20 g/mol, XLogP of -1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide is sourced from PubChem (CID 23525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).