[2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride

C42H40ClN2OP2+ — CID 54610485

IUPAC[2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride
SMILESO=C1N(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCN1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C42H40N2OP2.ClH/c45-42-43(34-46(36-20-7-1-8-21-36,37-22-9-2-10-23-37)38-24-11-3-12-25-38)32-19-33-44(42)35-47(39-26-13-4-14-27-39,40-28-15-5-16-29-40)41-30-17-6-18-31-41;/h1-18,20-31H,19,32-35H2;1H/q+2;/p-1
InChIKeySMCKMPOBRHGQJP-UHFFFAOYSA-M
MW686.20 g/mol
LogP4.02
Rot. Bonds10

About [2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride

[2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride (PubChem CID 54610485) has the molecular formula C42H40ClN2OP2+ and a molecular weight of 686.20 g/mol. Its IUPAC name is [2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name[2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride
PubChem CID54610485
Molecular FormulaC42H40ClN2OP2+
Molecular Weight686.20 g/mol
Exact Mass685.23
IUPAC Name[2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride
SMILESO=C1N(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCN1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C42H40N2OP2.ClH/c45-42-43(34-46(36-20-7-1-8-21-36,37-22-9-2-10-23-37)38-24-11-3-12-25-38)32-19-33-44(42)35-47(39-26-13-4-14-27-39,40-28-15-5-16-29-40)41-30-17-6-18-31-41;/h1-18,20-31H,19,32-35H2;1H/q+2;/p-1
InChIKeySMCKMPOBRHGQJP-UHFFFAOYSA-M
XLogP4.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.20
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride?
The IUPAC name of [2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride (CID 54610485) is [2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride.
What is the SMILES notation for [2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride?
The canonical SMILES for [2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride is O=C1N(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCN1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of [2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride?
The InChIKey is SMCKMPOBRHGQJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H40N2OP2.ClH/c45-42-43(34-46(36-20-7-1-8-21-36,37-22-9-2-10-23-37)38-24-11-3-12-25-38)32-19-33-44(42)35-47(39-26-13-4-14-27-39,40-28-15-5-16-29-40)41-30-17-6-18-31-41;/h1-18,20-31H,19,32-35H2;1H/q+2;/p-1.
What are the key properties of [2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride?
[2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride has a molecular weight of 686.20 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(triphenylphosphaniumylmethyl)-1,3-diazinan-1-yl]methyl-triphenylphosphanium chloride is sourced from PubChem (CID 54610485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).