2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane

C₃₁H₃₃N₂O₇- — CID 158899104

About 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane

2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane (PubChem CID 158899104) has the molecular formula C₃₁H₃₃N₂O₇- and a molecular weight of 545.61 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane.

Molecular Properties

• Compound Name: 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane
• PubChem CID: 158899104
• Molecular Formula: C₃₁H₃₃N₂O₇-
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.23
• IUPAC Name: 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane
• SMILES: C.C.C=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccccc1C(=O)[O-].CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C23H19NO3.C6H7NO4.2CH4/c1-14-8-10-18-20(12-14)27-21-13-15(24(2)3)9-11-19(21)22(18)16-6-4-5-7-17(16)23(25)26;1-4(8)11-7-5(9)2-3-6(7)10;;/h4-13H,1H2,2-3H3,(H,25,26);2-3H2,1H3;2*1H4/p-1
• InChIKey: JFEZDMHNMJVLGO-UHFFFAOYSA-M
• XLogP: 2.77
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane?

The IUPAC name of 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane (CID 158899104) is 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane.

What is the SMILES notation for 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane?

The canonical SMILES for 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane is C.C.C=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccccc1C(=O)[O-].CC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane?

The InChIKey is JFEZDMHNMJVLGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19NO3.C6H7NO4.2CH4/c1-14-8-10-18-20(12-14)27-21-13-15(24(2)3)9-11-19(21)22(18)16-6-4-5-7-17(16)23(25)26;1-4(8)11-7-5(9)2-3-6(7)10;;/h4-13H,1H2,2-3H3,(H,25,26);2-3H2,1H3;2*1H4/p-1.

What are the key properties of 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane?

2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane has a molecular weight of 545.61 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane is sourced from PubChem (CID 158899104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158899104 — identifiers, structure, computed properties (public domain)

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