sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid

C22H28N2NaO9S+ — CID 23666616

About sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid

sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid (PubChem CID 23666616) has the molecular formula C22H28N2NaO9S+ and a molecular weight of 519.53 g/mol. Its IUPAC name is sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid
• PubChem CID: 23666616
• Molecular Formula: C22H28N2NaO9S+
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.14
• IUPAC Name: sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid
• SMILES: CCOC(=O)C1=C(C)N(C(CC)S(=O)(=O)O)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.[Na+]
• InChI: InChI=1S/C22H28N2O9S.Na/c1-6-17(34(29,30)31)23-13(4)18(21(25)32-7-2)20(19(14(23)5)22(26)33-8-3)15-10-9-11-16(12-15)24(27)28;/h9-12,17,20H,6-8H2,1-5H3,(H,29,30,31);/q;+1
• InChIKey: UAHKLHKNIYXQEL-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 153.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	0.30
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid?

The IUPAC name of sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid (CID 23666616) is sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid?

The canonical SMILES for sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid is CCOC(=O)C1=C(C)N(C(CC)S(=O)(=O)O)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.[Na+].

What is the InChIKey of sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid?

The InChIKey is UAHKLHKNIYXQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O9S.Na/c1-6-17(34(29,30)31)23-13(4)18(21(25)32-7-2)20(19(14(23)5)22(26)33-8-3)15-10-9-11-16(12-15)24(27)28;/h9-12,17,20H,6-8H2,1-5H3,(H,29,30,31);/q;+1.

What are the key properties of sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid?

sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid has a molecular weight of 519.53 g/mol, XLogP of 0.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 23666616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).