(2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate

C28H21N4O10+ — CID 11614645

About (2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate

(2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate (PubChem CID 11614645) has the molecular formula C28H21N4O10+ and a molecular weight of 573.49 g/mol. Its IUPAC name is (2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate.

Molecular Properties

• Compound Name: (2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate
• PubChem CID: 11614645
• Molecular Formula: C28H21N4O10+
• Molecular Weight: 573.49 g/mol
• Exact Mass: 573.13
• IUPAC Name: (2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate
• SMILES: O=C(CCC[n+]1c2ccccc2c(C(=O)Oc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c2ccccc21)ON1C(=O)CCC1=O
• InChI: InChI=1S/C28H21N4O10/c33-23-14-15-24(34)30(23)42-25(35)13-6-16-29-19-9-3-1-7-17(19)26(18-8-2-4-10-20(18)29)28(36)41-27-21(31(37)38)11-5-12-22(27)32(39)40/h1-5,7-12H,6,13-16H2/q+1
• InChIKey: UFPLMUQTDPGANJ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 180.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.49
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate?

The IUPAC name of (2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate (CID 11614645) is (2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate.

What is the SMILES notation for (2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate?

The canonical SMILES for (2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate is O=C(CCC[n+]1c2ccccc2c(C(=O)Oc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c2ccccc21)ON1C(=O)CCC1=O.

What is the InChIKey of (2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate?

The InChIKey is UFPLMUQTDPGANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N4O10/c33-23-14-15-24(34)30(23)42-25(35)13-6-16-29-19-9-3-1-7-17(19)26(18-8-2-4-10-20(18)29)28(36)41-27-21(31(37)38)11-5-12-22(27)32(39)40/h1-5,7-12H,6,13-16H2/q+1.

What are the key properties of (2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate?

(2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate has a molecular weight of 573.49 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate is sourced from PubChem (CID 11614645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).