N-methyl-N-(2-triphenylphosphaniumylethyl)carbamate

C22H22NO2P — CID 87458454

IUPACN-methyl-N-(2-triphenylphosphaniumylethyl)carbamate
SMILESCN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C22H22NO2P/c1-23(22(24)25)17-18-26(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3
InChIKeyHNYCANHBTPACAR-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.26
Rot. Bonds6

About N-methyl-N-(2-triphenylphosphaniumylethyl)carbamate

N-methyl-N-(2-triphenylphosphaniumylethyl)carbamate (PubChem CID 87458454) has the molecular formula C22H22NO2P and a molecular weight of 363.40 g/mol. Its IUPAC name is N-methyl-N-(2-triphenylphosphaniumylethyl)carbamate.

Molecular Properties

Compound NameN-methyl-N-(2-triphenylphosphaniumylethyl)carbamate
PubChem CID87458454
Molecular FormulaC22H22NO2P
Molecular Weight363.40 g/mol
Exact Mass363.14
IUPAC NameN-methyl-N-(2-triphenylphosphaniumylethyl)carbamate
SMILESCN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C22H22NO2P/c1-23(22(24)25)17-18-26(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3
InChIKeyHNYCANHBTPACAR-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
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-methyl-N-(2-triphenylphosphaniumylethyl)carbamate?
The IUPAC name of N-methyl-N-(2-triphenylphosphaniumylethyl)carbamate (CID 87458454) is N-methyl-N-(2-triphenylphosphaniumylethyl)carbamate.
What is the SMILES notation for N-methyl-N-(2-triphenylphosphaniumylethyl)carbamate?
The canonical SMILES for N-methyl-N-(2-triphenylphosphaniumylethyl)carbamate is CN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-].
What is the InChIKey of N-methyl-N-(2-triphenylphosphaniumylethyl)carbamate?
The InChIKey is HNYCANHBTPACAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO2P/c1-23(22(24)25)17-18-26(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3.
What are the key properties of N-methyl-N-(2-triphenylphosphaniumylethyl)carbamate?
N-methyl-N-(2-triphenylphosphaniumylethyl)carbamate has a molecular weight of 363.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-triphenylphosphaniumylethyl)carbamate is sourced from PubChem (CID 87458454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).