(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

C21H37N5O4P2S2 — CID 4077757

IUPAC(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
SMILESCn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=S)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H37N5O4P2S2/c1-22-19-20(31(33,23-2-10-27-11-3-23)24-4-12-28-13-5-24)18-21(22)32(34,25-6-14-29-15-7-25)26-8-16-30-17-9-26/h18-19H,2-17H2,1H3
InChIKeyAKSORMFMDHHKDA-UHFFFAOYSA-N
MW549.64 g/mol
LogP0.22
Rot. Bonds6

About (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (PubChem CID 4077757) has the molecular formula C21H37N5O4P2S2 and a molecular weight of 549.64 g/mol. Its IUPAC name is (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
PubChem CID4077757
Molecular FormulaC21H37N5O4P2S2
Molecular Weight549.64 g/mol
Exact Mass549.18
IUPAC Name(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
SMILESCn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=S)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H37N5O4P2S2/c1-22-19-20(31(33,23-2-10-27-11-3-23)24-4-12-28-13-5-24)18-21(22)32(34,25-6-14-29-15-7-25)26-8-16-30-17-9-26/h18-19H,2-17H2,1H3
InChIKeyAKSORMFMDHHKDA-UHFFFAOYSA-N
XLogP0.22
TPSA54.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 50.22
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 (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The IUPAC name of (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (CID 4077757) is (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The canonical SMILES for (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is Cn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=S)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The InChIKey is AKSORMFMDHHKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O4P2S2/c1-22-19-20(31(33,23-2-10-27-11-3-23)24-4-12-28-13-5-24)18-21(22)32(34,25-6-14-29-15-7-25)26-8-16-30-17-9-26/h18-19H,2-17H2,1H3.
What are the key properties of (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
(4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane has a molecular weight of 549.64 g/mol, XLogP of 0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dimorpholin-4-ylphosphinothioyl-1-methylpyrrol-2-yl)-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 4077757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).