2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide

C9H20IN3O3 — CID 11964589

IUPAC2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide
SMILESCCOC(=O)NC(=O)NCC[N+](C)(C)C.[I-]
InChIInChI=1S/C9H19N3O3.HI/c1-5-15-9(14)11-8(13)10-6-7-12(2,3)4;/h5-7H2,1-4H3,(H-,10,11,13,14);1H
InChIKeyZULQFOZNDDRNSA-UHFFFAOYSA-N
MW345.18 g/mol
LogP-2.85
Rot. Bonds4

About 2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide

2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide (PubChem CID 11964589) has the molecular formula C9H20IN3O3 and a molecular weight of 345.18 g/mol. Its IUPAC name is 2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide
PubChem CID11964589
Molecular FormulaC9H20IN3O3
Molecular Weight345.18 g/mol
Exact Mass345.05
IUPAC Name2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide
SMILESCCOC(=O)NC(=O)NCC[N+](C)(C)C.[I-]
InChIInChI=1S/C9H19N3O3.HI/c1-5-15-9(14)11-8(13)10-6-7-12(2,3)4;/h5-7H2,1-4H3,(H-,10,11,13,14);1H
InChIKeyZULQFOZNDDRNSA-UHFFFAOYSA-N
XLogP-2.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 5-2.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide
CID 161430495
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
trimethyl-[2-(methylcarbamoylamino)ethyl]azanium
CID 13379058
2-(butanoylamino)ethyl-trimethylazanium iodide
CID 71365310
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide
CID 6434678
N-ethoxycarbonylcarbamothioate
CID 19787554
ethyl N-propylcarbamate
CID 12199
ethyl N-[2-(butylcarbamoylamino)ethyl]carbamate
CID 108888216
trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium
CID 6434679
ethyl N-[2-(methoxymethylcarbamoylamino)ethyl]carbamate
CID 108893697
ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate
CID 172774466

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide?
The IUPAC name of 2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide (CID 11964589) is 2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide?
The canonical SMILES for 2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide is CCOC(=O)NC(=O)NCC[N+](C)(C)C.[I-].
What is the InChIKey of 2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide?
The InChIKey is ZULQFOZNDDRNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3.HI/c1-5-15-9(14)11-8(13)10-6-7-12(2,3)4;/h5-7H2,1-4H3,(H-,10,11,13,14);1H.
What are the key properties of 2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide?
2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide has a molecular weight of 345.18 g/mol, XLogP of -2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide is sourced from PubChem (CID 11964589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).