1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one

C20H26NO+ — CID 177226393

IUPAC1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one
SMILESO=C(Cc1ccccc1)CC1CC2C13CCC3[N+]21CCCC1
InChIInChI=1S/C20H26NO/c22-17(12-15-6-2-1-3-7-15)13-16-14-19-20(16)9-8-18(20)21(19)10-4-5-11-21/h1-3,6-7,16,18-19H,4-5,8-14H2/q+1
InChIKeyMIUIBSJXGKUGTQ-UHFFFAOYSA-N
MW296.43 g/mol
LogP3.35
Rot. Bonds4

About 1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one

1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one (PubChem CID 177226393) has the molecular formula C20H26NO+ and a molecular weight of 296.43 g/mol. Its IUPAC name is 1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one.

Molecular Properties

Compound Name1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one
PubChem CID177226393
Molecular FormulaC20H26NO+
Molecular Weight296.43 g/mol
Exact Mass296.20
IUPAC Name1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one
SMILESO=C(Cc1ccccc1)CC1CC2C13CCC3[N+]21CCCC1
InChIInChI=1S/C20H26NO/c22-17(12-15-6-2-1-3-7-15)13-16-14-19-20(16)9-8-18(20)21(19)10-4-5-11-21/h1-3,6-7,16,18-19H,4-5,8-14H2/q+1
InChIKeyMIUIBSJXGKUGTQ-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one?
The IUPAC name of 1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one (CID 177226393) is 1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one.
What is the SMILES notation for 1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one?
The canonical SMILES for 1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one is O=C(Cc1ccccc1)CC1CC2C13CCC3[N+]21CCCC1.
What is the InChIKey of 1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one?
The InChIKey is MIUIBSJXGKUGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO/c22-17(12-15-6-2-1-3-7-15)13-16-14-19-20(16)9-8-18(20)21(19)10-4-5-11-21/h1-3,6-7,16,18-19H,4-5,8-14H2/q+1.
What are the key properties of 1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one?
1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one has a molecular weight of 296.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one is sourced from PubChem (CID 177226393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).