N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide

C21H30IN2O3- — CID 23623397

IUPACN,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide
SMILESCC[N+](CC)(CC)CCO.O=C([O-])N(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C13H11NO2.C8H20NO.HI/c15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-9(5-2,6-3)7-8-10;/h1-10H,(H,15,16);10H,4-8H2,1-3H3;1H/q;+1;/p-2
InChIKeyXFPXTNZLOUCGOI-UHFFFAOYSA-L
MW485.39 g/mol
LogP0.03
Rot. Bonds7

About N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide

N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide (PubChem CID 23623397) has the molecular formula C21H30IN2O3- and a molecular weight of 485.39 g/mol. Its IUPAC name is N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide.

Molecular Properties

Compound NameN,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide
PubChem CID23623397
Molecular FormulaC21H30IN2O3-
Molecular Weight485.39 g/mol
Exact Mass485.13
IUPAC NameN,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide
SMILESCC[N+](CC)(CC)CCO.O=C([O-])N(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C13H11NO2.C8H20NO.HI/c15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-9(5-2,6-3)7-8-10;/h1-10H,(H,15,16);10H,4-8H2,1-3H3;1H/q;+1;/p-2
InChIKeyXFPXTNZLOUCGOI-UHFFFAOYSA-L
XLogP0.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 50.03
H-Bond Donors ≤ 51
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

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide?
The IUPAC name of N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide (CID 23623397) is N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide.
What is the SMILES notation for N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide?
The canonical SMILES for N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide is CC[N+](CC)(CC)CCO.O=C([O-])N(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide?
The InChIKey is XFPXTNZLOUCGOI-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H11NO2.C8H20NO.HI/c15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-9(5-2,6-3)7-8-10;/h1-10H,(H,15,16);10H,4-8H2,1-3H3;1H/q;+1;/p-2.
What are the key properties of N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide?
N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide has a molecular weight of 485.39 g/mol, XLogP of 0.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide is sourced from PubChem (CID 23623397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).