bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium

C18H16N2O3P+ — CID 91155042

IUPACbis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium
SMILESO=[P+](OC1N=CCc2ccccc21)OC1N=CCc2ccccc21
InChIInChI=1S/C18H16N2O3P/c21-24(22-17-15-7-3-1-5-13(15)9-11-19-17)23-18-16-8-4-2-6-14(16)10-12-20-18/h1-8,11-12,17-18H,9-10H2/q+1
InChIKeyKSLSCXLJUCEHDK-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.33
Rot. Bonds4

About bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium

bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium (PubChem CID 91155042) has the molecular formula C18H16N2O3P+ and a molecular weight of 339.31 g/mol. Its IUPAC name is bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium.

Molecular Properties

Compound Namebis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium
PubChem CID91155042
Molecular FormulaC18H16N2O3P+
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Namebis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium
SMILESO=[P+](OC1N=CCc2ccccc21)OC1N=CCc2ccccc21
InChIInChI=1S/C18H16N2O3P/c21-24(22-17-15-7-3-1-5-13(15)9-11-19-17)23-18-16-8-4-2-6-14(16)10-12-20-18/h1-8,11-12,17-18H,9-10H2/q+1
InChIKeyKSLSCXLJUCEHDK-UHFFFAOYSA-N
XLogP4.33
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(Azidomethyl)phenyl]methyl dibenzyl phosphate
CID 138969268
N-benzyl-3-[methyl(phenylmethoxy)phosphoryl]propan-1-imine
CID 57931908
3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
CID 102080163

Frequently Asked Questions

What is the IUPAC name of bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium?
The IUPAC name of bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium (CID 91155042) is bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium.
What is the SMILES notation for bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium?
The canonical SMILES for bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium is O=[P+](OC1N=CCc2ccccc21)OC1N=CCc2ccccc21.
What is the InChIKey of bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium?
The InChIKey is KSLSCXLJUCEHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3P/c21-24(22-17-15-7-3-1-5-13(15)9-11-19-17)23-18-16-8-4-2-6-14(16)10-12-20-18/h1-8,11-12,17-18H,9-10H2/q+1.
What are the key properties of bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium?
bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium has a molecular weight of 339.31 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium is sourced from PubChem (CID 91155042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).