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

C13H21IN2O2 — CID 21620

IUPACethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide
SMILESCC[N+](C)(C)c1ccc(C)c(OC(=O)NC)c1.[I-]
InChIInChI=1S/C13H20N2O2.HI/c1-6-15(4,5)11-8-7-10(2)12(9-11)17-13(16)14-3;/h7-9H,6H2,1-5H3;1H
InChIKeyZXUUUMMYLLSGIX-UHFFFAOYSA-N
MW364.23 g/mol
LogP-0.70
Rot. Bonds3

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

ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide (PubChem CID 21620) has the molecular formula C13H21IN2O2 and a molecular weight of 364.23 g/mol. Its IUPAC name is ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide.

Molecular Properties

Compound Nameethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide
PubChem CID21620
Molecular FormulaC13H21IN2O2
Molecular Weight364.23 g/mol
Exact Mass364.06
IUPAC Nameethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide
SMILESCC[N+](C)(C)c1ccc(C)c(OC(=O)NC)c1.[I-]
InChIInChI=1S/C13H20N2O2.HI/c1-6-15(4,5)11-8-7-10(2)12(9-11)17-13(16)14-3;/h7-9H,6H2,1-5H3;1H
InChIKeyZXUUUMMYLLSGIX-UHFFFAOYSA-N
XLogP-0.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 5-0.70
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 ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide?
The IUPAC name of ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide (CID 21620) is ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide.
What is the SMILES notation for ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide?
The canonical SMILES for ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide is CC[N+](C)(C)c1ccc(C)c(OC(=O)NC)c1.[I-].
What is the InChIKey of ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide?
The InChIKey is ZXUUUMMYLLSGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.HI/c1-6-15(4,5)11-8-7-10(2)12(9-11)17-13(16)14-3;/h7-9H,6H2,1-5H3;1H.
What are the key properties of ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide?
ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide has a molecular weight of 364.23 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium iodide is sourced from PubChem (CID 21620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).