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

C23H24N5O2+ — CID 2143832

About 6-amino-N-(3-methylphenyl)-7-(2-methylpropyl)-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-(3-methylphenyl)-7-(2-methylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 2143832) has the molecular formula C23H24N5O2+ and a molecular weight of 402.48 g/mol. Its IUPAC name is 6-amino-N-(3-methylphenyl)-7-(2-methylpropyl)-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-(3-methylphenyl)-7-(2-methylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• PubChem CID: 2143832
• Molecular Formula: C23H24N5O2+
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.19
• IUPAC Name: 6-amino-N-(3-methylphenyl)-7-(2-methylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• SMILES: Cc1cccc(NC(=O)c2cc3c(=O)n4ccccc4nc3[n+](CC(C)C)c2N)c1
• InChI: InChI=1S/C23H23N5O2/c1-14(2)13-28-20(24)17(22(29)25-16-8-6-7-15(3)11-16)12-18-21(28)26-19-9-4-5-10-27(19)23(18)30/h4-12,14,24H,13H2,1-3H3,(H,25,29)/p+1
• InChIKey: UIYJAGPZUIBCLW-UHFFFAOYSA-O
• XLogP: 2.93
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(3-methylphenyl)-7-(2-methylpropyl)-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-(3-methylphenyl)-7-(2-methylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 2143832) is 6-amino-N-(3-methylphenyl)-7-(2-methylpropyl)-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-(3-methylphenyl)-7-(2-methylpropyl)-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-(3-methylphenyl)-7-(2-methylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is Cc1cccc(NC(=O)c2cc3c(=O)n4ccccc4nc3[n+](CC(C)C)c2N)c1.

What is the InChIKey of 6-amino-N-(3-methylphenyl)-7-(2-methylpropyl)-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 UIYJAGPZUIBCLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N5O2/c1-14(2)13-28-20(24)17(22(29)25-16-8-6-7-15(3)11-16)12-18-21(28)26-19-9-4-5-10-27(19)23(18)30/h4-12,14,24H,13H2,1-3H3,(H,25,29)/p+1.

What are the key properties of 6-amino-N-(3-methylphenyl)-7-(2-methylpropyl)-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-(3-methylphenyl)-7-(2-methylpropyl)-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 402.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-(3-methylphenyl)-7-(2-methylpropyl)-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 2143832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).