N-(1-triphenylphosphaniumylethyl)carbamate

C21H20NO2P — CID 87554013

IUPACN-(1-triphenylphosphaniumylethyl)carbamate
SMILESCC(NC(=O)[O-])[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20NO2P/c1-17(22-21(23)24)25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,22H,1H3
InChIKeyBMKODZKUIWGTFS-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.26
Rot. Bonds5

About N-(1-triphenylphosphaniumylethyl)carbamate

N-(1-triphenylphosphaniumylethyl)carbamate (PubChem CID 87554013) has the molecular formula C21H20NO2P and a molecular weight of 349.37 g/mol. Its IUPAC name is N-(1-triphenylphosphaniumylethyl)carbamate.

Molecular Properties

Compound NameN-(1-triphenylphosphaniumylethyl)carbamate
PubChem CID87554013
Molecular FormulaC21H20NO2P
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC NameN-(1-triphenylphosphaniumylethyl)carbamate
SMILESCC(NC(=O)[O-])[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20NO2P/c1-17(22-21(23)24)25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,22H,1H3
InChIKeyBMKODZKUIWGTFS-UHFFFAOYSA-N
XLogP2.26
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-triphenylphosphaniumylethyl)carbamate?
The IUPAC name of N-(1-triphenylphosphaniumylethyl)carbamate (CID 87554013) is N-(1-triphenylphosphaniumylethyl)carbamate.
What is the SMILES notation for N-(1-triphenylphosphaniumylethyl)carbamate?
The canonical SMILES for N-(1-triphenylphosphaniumylethyl)carbamate is CC(NC(=O)[O-])[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(1-triphenylphosphaniumylethyl)carbamate?
The InChIKey is BMKODZKUIWGTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NO2P/c1-17(22-21(23)24)25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,22H,1H3.
What are the key properties of N-(1-triphenylphosphaniumylethyl)carbamate?
N-(1-triphenylphosphaniumylethyl)carbamate has a molecular weight of 349.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-triphenylphosphaniumylethyl)carbamate is sourced from PubChem (CID 87554013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).