(5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

C21H37N5O5P2S — CID 3549239

IUPAC(5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
SMILESCn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=O)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H37N5O5P2S/c1-22-19-20(33(34,25-6-14-30-15-7-25)26-8-16-31-17-9-26)18-21(22)32(27,23-2-10-28-11-3-23)24-4-12-29-13-5-24/h18-19H,2-17H2,1H3
InChIKeyJIRZXRUXYIPAMS-UHFFFAOYSA-N
MW533.57 g/mol
LogP0.11
Rot. Bonds6

About (5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

(5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (PubChem CID 3549239) has the molecular formula C21H37N5O5P2S and a molecular weight of 533.57 g/mol. Its IUPAC name is (5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
PubChem CID3549239
Molecular FormulaC21H37N5O5P2S
Molecular Weight533.57 g/mol
Exact Mass533.20
IUPAC Name(5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
SMILESCn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=O)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H37N5O5P2S/c1-22-19-20(33(34,25-6-14-30-15-7-25)26-8-16-31-17-9-26)18-21(22)32(27,23-2-10-28-11-3-23)24-4-12-29-13-5-24/h18-19H,2-17H2,1H3
InChIKeyJIRZXRUXYIPAMS-UHFFFAOYSA-N
XLogP0.11
TPSA71.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The IUPAC name of (5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (CID 3549239) is (5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The canonical SMILES for (5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is Cn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=O)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of (5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The InChIKey is JIRZXRUXYIPAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O5P2S/c1-22-19-20(33(34,25-6-14-30-15-7-25)26-8-16-31-17-9-26)18-21(22)32(27,23-2-10-28-11-3-23)24-4-12-29-13-5-24/h18-19H,2-17H2,1H3.
What are the key properties of (5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
(5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane has a molecular weight of 533.57 g/mol, XLogP of 0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-dimorpholin-4-ylphosphoryl-1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 3549239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).