[7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium

C27H31N2O2P — CID 147988149

IUPAC[7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(c1)P(=O)([O-])C1=CC(=[N+](CC)CC)C=CC1=C2c1ccccc1
InChIInChI=1S/C27H31N2O2P/c1-5-28(6-2)21-14-16-23-25(18-21)32(30,31)26-19-22(29(7-3)8-4)15-17-24(26)27(23)20-12-10-9-11-13-20/h9-19H,5-8H2,1-4H3
InChIKeyVVJCBDMGKMHIPQ-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.56
Rot. Bonds6

About [7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium

[7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium (PubChem CID 147988149) has the molecular formula C27H31N2O2P and a molecular weight of 446.53 g/mol. Its IUPAC name is [7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium
PubChem CID147988149
Molecular FormulaC27H31N2O2P
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name[7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(c1)P(=O)([O-])C1=CC(=[N+](CC)CC)C=CC1=C2c1ccccc1
InChIInChI=1S/C27H31N2O2P/c1-5-28(6-2)21-14-16-23-25(18-21)32(30,31)26-19-22(29(7-3)8-4)15-17-24(26)27(23)20-12-10-9-11-13-20/h9-19H,5-8H2,1-4H3
InChIKeyVVJCBDMGKMHIPQ-UHFFFAOYSA-N
XLogP4.56
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium?
The IUPAC name of [7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium (CID 147988149) is [7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium.
What is the SMILES notation for [7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium?
The canonical SMILES for [7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(c1)P(=O)([O-])C1=CC(=[N+](CC)CC)C=CC1=C2c1ccccc1.
What is the InChIKey of [7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium?
The InChIKey is VVJCBDMGKMHIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O2P/c1-5-28(6-2)21-14-16-23-25(18-21)32(30,31)26-19-22(29(7-3)8-4)15-17-24(26)27(23)20-12-10-9-11-13-20/h9-19H,5-8H2,1-4H3.
What are the key properties of [7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium?
[7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium has a molecular weight of 446.53 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium is sourced from PubChem (CID 147988149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).