6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

C23H24N5O4+ — CID 2056418

About 6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 2056418) has the molecular formula C23H24N5O4+ and a molecular weight of 434.48 g/mol. Its IUPAC name is 6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• PubChem CID: 2056418
• Molecular Formula: C23H24N5O4+
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.18
• IUPAC Name: 6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• SMILES: CCOc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3[n+](CCOC)c2N)cc1
• InChI: InChI=1S/C23H23N5O4/c1-3-32-16-9-7-15(8-10-16)25-22(29)17-14-18-21(28(20(17)24)12-13-31-2)26-19-6-4-5-11-27(19)23(18)30/h4-11,14,24H,3,12-13H2,1-2H3,(H,25,29)/p+1
• InChIKey: KZLYBSQEKPFVJK-UHFFFAOYSA-O
• XLogP: 2.01
• TPSA: 111.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The IUPAC name of 6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 2056418) is 6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

What is the SMILES notation for 6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The canonical SMILES for 6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is CCOc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3[n+](CCOC)c2N)cc1.

What is the InChIKey of 6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The InChIKey is KZLYBSQEKPFVJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N5O4/c1-3-32-16-9-7-15(8-10-16)25-22(29)17-14-18-21(28(20(17)24)12-13-31-2)26-19-6-4-5-11-27(19)23(18)30/h4-11,14,24H,3,12-13H2,1-2H3,(H,25,29)/p+1.

What are the key properties of 6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is sourced from PubChem (CID 2056418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).