2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate

C25H34N2O8P+ — CID 56623023

About 2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate

2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate (PubChem CID 56623023) has the molecular formula C25H34N2O8P+ and a molecular weight of 521.53 g/mol. Its IUPAC name is 2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
• PubChem CID: 56623023
• Molecular Formula: C25H34N2O8P+
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.20
• IUPAC Name: 2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
• SMILES: CCCOCCOC(=O)c1c(C)nc(C)c([P+]2(O)OC(C)(C)C(C)(C)O2)c1-c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H34N2O8P/c1-8-12-32-13-14-33-23(28)20-16(2)26-17(3)22(36(31)34-24(4,5)25(6,7)35-36)21(20)18-10-9-11-19(15-18)27(29)30/h9-11,15,31H,8,12-14H2,1-7H3/q+1
• InChIKey: JCWYELAXHPMAAZ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 130.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?

The IUPAC name of 2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate (CID 56623023) is 2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate.

What is the SMILES notation for 2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?

The canonical SMILES for 2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate is CCCOCCOC(=O)c1c(C)nc(C)c([P+]2(O)OC(C)(C)C(C)(C)O2)c1-c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?

The InChIKey is JCWYELAXHPMAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O8P/c1-8-12-32-13-14-33-23(28)20-16(2)26-17(3)22(36(31)34-24(4,5)25(6,7)35-36)21(20)18-10-9-11-19(15-18)27(29)30/h9-11,15,31H,8,12-14H2,1-7H3/q+1.

What are the key properties of 2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?

2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate has a molecular weight of 521.53 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 56623023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).