2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride

C25H30ClN2O2P — CID 90424425

IUPAC2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride
SMILESCNC(=O)CNCCOCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C25H29N2O2P.ClH/c1-26-25(28)21-27-17-18-29-19-20-30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;/h2-16,27H,17-21H2,1H3;1H
InChIKeyIHTTZZUUOUFPAK-UHFFFAOYSA-N
MW456.95 g/mol
LogP-0.66
Rot. Bonds11

About 2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride

2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride (PubChem CID 90424425) has the molecular formula C25H30ClN2O2P and a molecular weight of 456.95 g/mol. Its IUPAC name is 2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride
PubChem CID90424425
Molecular FormulaC25H30ClN2O2P
Molecular Weight456.95 g/mol
Exact Mass456.17
IUPAC Name2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride
SMILESCNC(=O)CNCCOCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C25H29N2O2P.ClH/c1-26-25(28)21-27-17-18-29-19-20-30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;/h2-16,27H,17-21H2,1H3;1H
InChIKeyIHTTZZUUOUFPAK-UHFFFAOYSA-N
XLogP-0.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride?
The IUPAC name of 2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride (CID 90424425) is 2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride.
What is the SMILES notation for 2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride?
The canonical SMILES for 2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride is CNC(=O)CNCCOCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of 2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride?
The InChIKey is IHTTZZUUOUFPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N2O2P.ClH/c1-26-25(28)21-27-17-18-29-19-20-30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;/h2-16,27H,17-21H2,1H3;1H.
What are the key properties of 2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride?
2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride has a molecular weight of 456.95 g/mol, XLogP of -0.66, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride is sourced from PubChem (CID 90424425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).