[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium

C19H22ClF3N2O9+2 — CID 123924532

About [2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium

[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium (PubChem CID 123924532) has the molecular formula C19H22ClF3N2O9+2 and a molecular weight of 514.84 g/mol. Its IUPAC name is [2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium.

Molecular Properties

• Compound Name: [2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium
• PubChem CID: 123924532
• Molecular Formula: C19H22ClF3N2O9+2
• Molecular Weight: 514.84 g/mol
• Exact Mass: 514.10
• IUPAC Name: [2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium
• SMILES: CO[N+](=O)OCC(CO[N+](=O)O)OC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2OC1C(F)(F)F
• InChI: InChI=1S/C19H22ClF3N2O9/c1-18(2,3)13-7-15-10(6-14(13)20)5-12(16(34-15)19(21,22)23)17(26)33-11(8-31-24(27)28)9-32-25(29)30-4/h5-7,11,16H,8-9H2,1-4H3,(H,27,28)/q+2
• InChIKey: DENFMVJQJIACDS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.84
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium?

The IUPAC name of [2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium (CID 123924532) is [2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium.

What is the SMILES notation for [2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium?

The canonical SMILES for [2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium is CO[N+](=O)OCC(CO[N+](=O)O)OC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2OC1C(F)(F)F.

What is the InChIKey of [2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium?

The InChIKey is DENFMVJQJIACDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N2O9/c1-18(2,3)13-7-15-10(6-14(13)20)5-12(16(34-15)19(21,22)23)17(26)33-11(8-31-24(27)28)9-32-25(29)30-4/h5-7,11,16H,8-9H2,1-4H3,(H,27,28)/q+2.

What are the key properties of [2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium?

[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium has a molecular weight of 514.84 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium is sourced from PubChem (CID 123924532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).