trimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide

C13H20IN3O3 — CID 11964583

IUPACtrimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide
SMILESC[N+](C)(C)CCNC(=O)NC(=O)Oc1ccccc1.[I-]
InChIInChI=1S/C13H19N3O3.HI/c1-16(2,3)10-9-14-12(17)15-13(18)19-11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3,(H-,14,15,17,18);1H
InChIKeyDUFJZJCKGFOYOI-UHFFFAOYSA-N
MW393.23 g/mol
LogP-1.81
Rot. Bonds4

About trimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide

trimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide (PubChem CID 11964583) has the molecular formula C13H20IN3O3 and a molecular weight of 393.23 g/mol. Its IUPAC name is trimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide
PubChem CID11964583
Molecular FormulaC13H20IN3O3
Molecular Weight393.23 g/mol
Exact Mass393.05
IUPAC Nametrimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide
SMILESC[N+](C)(C)CCNC(=O)NC(=O)Oc1ccccc1.[I-]
InChIInChI=1S/C13H19N3O3.HI/c1-16(2,3)10-9-14-12(17)15-13(18)19-11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3,(H-,14,15,17,18);1H
InChIKeyDUFJZJCKGFOYOI-UHFFFAOYSA-N
XLogP-1.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 5-1.81
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

phenyl N-phenoxycarbonylcarbamate
CID 11043392
phenyl N-(propanoylcarbamoyl)carbamate
CID 564970
phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate
CID 166171820
phenyl N-[2-(ethylamino)ethyl]carbamate
CID 62663322
phenyl N-(2-hydroxyethyl)carbamate
CID 10932043
phenyl N-benzoylcarbamate
CID 66560330
phenyl N-(2-oxopropyl)carbamate
CID 18713777
phenyl N-(2-aminoacetyl)carbamate
CID 20596874
phenyl N-(2-methylsulfanylethyl)carbamate
CID 60637251
phenyl N-(N-tert-butyl-C-methylcarbonimidoyl)carbamate
CID 23660946
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
phenyl N-(2-phenylethyl)carbamate
CID 12632743

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide?
The IUPAC name of trimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide (CID 11964583) is trimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide is C[N+](C)(C)CCNC(=O)NC(=O)Oc1ccccc1.[I-].
What is the InChIKey of trimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide?
The InChIKey is DUFJZJCKGFOYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.HI/c1-16(2,3)10-9-14-12(17)15-13(18)19-11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3,(H-,14,15,17,18);1H.
What are the key properties of trimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide?
trimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide has a molecular weight of 393.23 g/mol, XLogP of -1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(phenoxycarbonylcarbamoylamino)ethyl]azanium iodide is sourced from PubChem (CID 11964583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).