5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate

C33H36N3O7+ — CID 22158914

About 5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate

5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate (PubChem CID 22158914) has the molecular formula C33H36N3O7+ and a molecular weight of 586.67 g/mol. Its IUPAC name is 5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate
• PubChem CID: 22158914
• Molecular Formula: C33H36N3O7+
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.25
• IUPAC Name: 5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)[N+](O)(CCC(c2ccccc2)c2ccccc2)C(C)=C(C(=O)OCCN)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C33H36N3O7/c1-22-29(32(37)42-3)31(26-15-10-16-27(21-26)35(39)40)30(33(38)43-20-18-34)23(2)36(22,41)19-17-28(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,21,28,31,41H,17-20,34H2,1-3H3/q+1
• InChIKey: LJDCRCKWXDEMRR-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 141.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate?

The IUPAC name of 5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate (CID 22158914) is 5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate.

What is the SMILES notation for 5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate?

The canonical SMILES for 5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate is COC(=O)C1=C(C)[N+](O)(CCC(c2ccccc2)c2ccccc2)C(C)=C(C(=O)OCCN)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate?

The InChIKey is LJDCRCKWXDEMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N3O7/c1-22-29(32(37)42-3)31(26-15-10-16-27(21-26)35(39)40)30(33(38)43-20-18-34)23(2)36(22,41)19-17-28(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,21,28,31,41H,17-20,34H2,1-3H3/q+1.

What are the key properties of 5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate?

5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate has a molecular weight of 586.67 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(2-aminoethyl) 3-O-methyl 1-(3,3-diphenylpropyl)-1-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3,5-dicarboxylate is sourced from PubChem (CID 22158914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).