2-[benzyl(methyl)amino]ethyl 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

C30H37N3O7P+ — CID 56610133

About 2-[benzyl(methyl)amino]ethyl 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-[benzyl(methyl)amino]ethyl 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 56610133) has the molecular formula C30H37N3O7P+ and a molecular weight of 582.61 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl 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-[benzyl(methyl)amino]ethyl 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: 56610133
• Molecular Formula: C30H37N3O7P+
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.24
• IUPAC Name: 2-[benzyl(methyl)amino]ethyl 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: Cc1nc(C)c([P+]2(O)OC(C)(C)C(C)(C)O2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCN(C)Cc1ccccc1
• InChI: InChI=1S/C30H37N3O7P/c1-20-25(28(34)38-17-16-32(7)19-22-12-9-8-10-13-22)26(23-14-11-15-24(18-23)33(35)36)27(21(2)31-20)41(37)39-29(3,4)30(5,6)40-41/h8-15,18,37H,16-17,19H2,1-7H3/q+1
• InChIKey: XWCWUIMAXDQMKF-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 124.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[benzyl(methyl)amino]ethyl 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-[benzyl(methyl)amino]ethyl 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 56610133) is 2-[benzyl(methyl)amino]ethyl 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-[benzyl(methyl)amino]ethyl 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-[benzyl(methyl)amino]ethyl 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 Cc1nc(C)c([P+]2(O)OC(C)(C)C(C)(C)O2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCN(C)Cc1ccccc1.

What is the InChIKey of 2-[benzyl(methyl)amino]ethyl 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 XWCWUIMAXDQMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O7P/c1-20-25(28(34)38-17-16-32(7)19-22-12-9-8-10-13-22)26(23-14-11-15-24(18-23)33(35)36)27(21(2)31-20)41(37)39-29(3,4)30(5,6)40-41/h8-15,18,37H,16-17,19H2,1-7H3/q+1.

What are the key properties of 2-[benzyl(methyl)amino]ethyl 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-[benzyl(methyl)amino]ethyl 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 582.61 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methyl)amino]ethyl 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 56610133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).