(2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide

C26H23N6O5+ — CID 5479822

About (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide

(2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide (PubChem CID 5479822) has the molecular formula C26H23N6O5+ and a molecular weight of 499.51 g/mol. Its IUPAC name is (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide.

Molecular Properties

• Compound Name: (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide
• PubChem CID: 5479822
• Molecular Formula: C26H23N6O5+
• Molecular Weight: 499.51 g/mol
• Exact Mass: 499.17
• IUPAC Name: (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide
• SMILES: Cc1c(C(=O)C/C(=N/NC(=O)C[n+]2ccccc2)C(=O)Nc2ccccc2)[n+](=O)c2ccccc2n1[O-]
• InChI: InChI=1S/C26H22N6O5/c1-18-25(32(37)22-13-7-6-12-21(22)31(18)36)23(33)16-20(26(35)27-19-10-4-2-5-11-19)28-29-24(34)17-30-14-8-3-9-15-30/h2-15H,16-17H2,1H3,(H-,27,29,34,35)/p+1
• InChIKey: XNTSQGPYZYTQMD-UHFFFAOYSA-O
• XLogP: 1.88
• TPSA: 142.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.51
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide?

The IUPAC name of (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide (CID 5479822) is (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide.

What is the SMILES notation for (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide?

The canonical SMILES for (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide is Cc1c(C(=O)C/C(=N/NC(=O)C[n+]2ccccc2)C(=O)Nc2ccccc2)[n+](=O)c2ccccc2n1[O-].

What is the InChIKey of (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide?

The InChIKey is XNTSQGPYZYTQMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22N6O5/c1-18-25(32(37)22-13-7-6-12-21(22)31(18)36)23(33)16-20(26(35)27-19-10-4-2-5-11-19)28-29-24(34)17-30-14-8-3-9-15-30/h2-15H,16-17H2,1H3,(H-,27,29,34,35)/p+1.

What are the key properties of (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide?

(2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide has a molecular weight of 499.51 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide is sourced from PubChem (CID 5479822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).