(2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide

C23H38IN4O4P — CID 17389152

IUPAC(2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide
SMILESC[P+](c1ccc(N2CCOCC2)cc1N1CCOCC1)(N1CCOCC1)N1CCOCC1.[I-]
InChIInChI=1S/C23H38N4O4P.HI/c1-32(26-8-16-30-17-9-26,27-10-18-31-19-11-27)23-3-2-21(24-4-12-28-13-5-24)20-22(23)25-6-14-29-15-7-25;/h2-3,20H,4-19H2,1H3;1H/q+1;/p-1
InChIKeyCDMXSBITZDRYJN-UHFFFAOYSA-M
MW592.46 g/mol
LogP-1.87
Rot. Bonds5

About (2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide

(2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide (PubChem CID 17389152) has the molecular formula C23H38IN4O4P and a molecular weight of 592.46 g/mol. Its IUPAC name is (2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide.

Molecular Properties

Compound Name(2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide
PubChem CID17389152
Molecular FormulaC23H38IN4O4P
Molecular Weight592.46 g/mol
Exact Mass592.17
IUPAC Name(2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide
SMILESC[P+](c1ccc(N2CCOCC2)cc1N1CCOCC1)(N1CCOCC1)N1CCOCC1.[I-]
InChIInChI=1S/C23H38N4O4P.HI/c1-32(26-8-16-30-17-9-26,27-10-18-31-19-11-27)23-3-2-21(24-4-12-28-13-5-24)20-22(23)25-6-14-29-15-7-25;/h2-3,20H,4-19H2,1H3;1H/q+1;/p-1
InChIKeyCDMXSBITZDRYJN-UHFFFAOYSA-M
XLogP-1.87
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.46
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide?
The IUPAC name of (2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide (CID 17389152) is (2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide.
What is the SMILES notation for (2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide?
The canonical SMILES for (2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide is C[P+](c1ccc(N2CCOCC2)cc1N1CCOCC1)(N1CCOCC1)N1CCOCC1.[I-].
What is the InChIKey of (2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide?
The InChIKey is CDMXSBITZDRYJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H38N4O4P.HI/c1-32(26-8-16-30-17-9-26,27-10-18-31-19-11-27)23-3-2-21(24-4-12-28-13-5-24)20-22(23)25-6-14-29-15-7-25;/h2-3,20H,4-19H2,1H3;1H/q+1;/p-1.
What are the key properties of (2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide?
(2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide has a molecular weight of 592.46 g/mol, XLogP of -1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimorpholin-4-ylphenyl)-methyl-dimorpholin-4-ylphosphanium iodide is sourced from PubChem (CID 17389152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).