2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide

C9H19IN2O4 — CID 3056001

IUPAC2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide
SMILESCC(OC(N)=O)C(=O)OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C9H18N2O4.HI/c1-7(15-9(10)13)8(12)14-6-5-11(2,3)4;/h7H,5-6H2,1-4H3,(H-,10,13);1H
InChIKeyKSQKBQQJVXTSOX-UHFFFAOYSA-N
MW346.17 g/mol
LogP-3.28
Rot. Bonds5

About 2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide

2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide (PubChem CID 3056001) has the molecular formula C9H19IN2O4 and a molecular weight of 346.17 g/mol. Its IUPAC name is 2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide
PubChem CID3056001
Molecular FormulaC9H19IN2O4
Molecular Weight346.17 g/mol
Exact Mass346.04
IUPAC Name2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide
SMILESCC(OC(N)=O)C(=O)OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C9H18N2O4.HI/c1-7(15-9(10)13)8(12)14-6-5-11(2,3)4;/h7H,5-6H2,1-4H3,(H-,10,13);1H
InChIKeyKSQKBQQJVXTSOX-UHFFFAOYSA-N
XLogP-3.28
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 5-3.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide?
The IUPAC name of 2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide (CID 3056001) is 2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide?
The canonical SMILES for 2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide is CC(OC(N)=O)C(=O)OCC[N+](C)(C)C.[I-].
What is the InChIKey of 2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide?
The InChIKey is KSQKBQQJVXTSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4.HI/c1-7(15-9(10)13)8(12)14-6-5-11(2,3)4;/h7H,5-6H2,1-4H3,(H-,10,13);1H.
What are the key properties of 2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide?
2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide has a molecular weight of 346.17 g/mol, XLogP of -3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide is sourced from PubChem (CID 3056001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).