[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium

C25H28N2OP+ — CID 11743885

IUPAC[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium
SMILESCN1CCN(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H28N2OP/c1-26-17-19-27(20-18-26)25(28)21-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16H,17-21H2,1H3/q+1
InChIKeyRTNAWUVIRQBVGU-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.75
Rot. Bonds5

About [2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium

[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium (PubChem CID 11743885) has the molecular formula C25H28N2OP+ and a molecular weight of 403.49 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium
PubChem CID11743885
Molecular FormulaC25H28N2OP+
Molecular Weight403.49 g/mol
Exact Mass403.19
IUPAC Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium
SMILESCN1CCN(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H28N2OP/c1-26-17-19-27(20-18-26)25(28)21-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16H,17-21H2,1H3/q+1
InChIKeyRTNAWUVIRQBVGU-UHFFFAOYSA-N
XLogP2.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.75
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 [2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium (CID 11743885) is [2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium is CN1CCN(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium?
The InChIKey is RTNAWUVIRQBVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2OP/c1-26-17-19-27(20-18-26)25(28)21-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16H,17-21H2,1H3/q+1.
What are the key properties of [2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium?
[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium has a molecular weight of 403.49 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium is sourced from PubChem (CID 11743885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).