N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine

C13H17N3O3P+ — CID 54124599

IUPACN-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine
SMILESCC(Cc1ccccc1)[n+]1cc(NP2OCCO2)on1
InChIInChI=1S/C13H17N3O3P/c1-11(9-12-5-3-2-4-6-12)16-10-13(19-15-16)14-20-17-7-8-18-20/h2-6,10-11,14H,7-9H2,1H3/q+1
InChIKeyNQBNACUXLUAYTP-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.45
Rot. Bonds5

About N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine

N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine (PubChem CID 54124599) has the molecular formula C13H17N3O3P+ and a molecular weight of 294.27 g/mol. Its IUPAC name is N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine.

Molecular Properties

Compound NameN-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine
PubChem CID54124599
Molecular FormulaC13H17N3O3P+
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC NameN-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine
SMILESCC(Cc1ccccc1)[n+]1cc(NP2OCCO2)on1
InChIInChI=1S/C13H17N3O3P/c1-11(9-12-5-3-2-4-6-12)16-10-13(19-15-16)14-20-17-7-8-18-20/h2-6,10-11,14H,7-9H2,1H3/q+1
InChIKeyNQBNACUXLUAYTP-UHFFFAOYSA-N
XLogP2.45
TPSA60.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine?
The IUPAC name of N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine (CID 54124599) is N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine.
What is the SMILES notation for N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine?
The canonical SMILES for N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine is CC(Cc1ccccc1)[n+]1cc(NP2OCCO2)on1.
What is the InChIKey of N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine?
The InChIKey is NQBNACUXLUAYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3P/c1-11(9-12-5-3-2-4-6-12)16-10-13(19-15-16)14-20-17-7-8-18-20/h2-6,10-11,14H,7-9H2,1H3/q+1.
What are the key properties of N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine?
N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine has a molecular weight of 294.27 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine is sourced from PubChem (CID 54124599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).