triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium

C29H30NO4+ — CID 22957898

About triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium

triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium (PubChem CID 22957898) has the molecular formula C29H30NO4+ and a molecular weight of 456.56 g/mol. Its IUPAC name is triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium.

Molecular Properties

• Compound Name: triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium
• PubChem CID: 22957898
• Molecular Formula: C29H30NO4+
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.22
• IUPAC Name: triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium
• SMILES: C=CCOc1ccc2c(c1)Oc1cc([N+](CC)(CC)CC)ccc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C29H30NO4/c1-5-17-32-21-14-16-25-27(19-21)33-26-18-20(30(6-2,7-3)8-4)13-15-24(26)29(25)23-12-10-9-11-22(23)28(31)34-29/h5,9-16,18-19H,1,6-8,17H2,2-4H3/q+1
• InChIKey: NPQBRBPNAURYHL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium?

The IUPAC name of triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium (CID 22957898) is triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium.

What is the SMILES notation for triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium?

The canonical SMILES for triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium is C=CCOc1ccc2c(c1)Oc1cc([N+](CC)(CC)CC)ccc1C21OC(=O)c2ccccc21.

What is the InChIKey of triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium?

The InChIKey is NPQBRBPNAURYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30NO4/c1-5-17-32-21-14-16-25-27(19-21)33-26-18-20(30(6-2,7-3)8-4)13-15-24(26)29(25)23-12-10-9-11-22(23)28(31)34-29/h5,9-16,18-19H,1,6-8,17H2,2-4H3/q+1.

What are the key properties of triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium?

triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium has a molecular weight of 456.56 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium is sourced from PubChem (CID 22957898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).