sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate

C32H38NNaO6 — CID 70024962

About sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate

sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate (PubChem CID 70024962) has the molecular formula C32H38NNaO6 and a molecular weight of 555.65 g/mol. Its IUPAC name is sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate.

Molecular Properties

• Compound Name: sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate
• PubChem CID: 70024962
• Molecular Formula: C32H38NNaO6
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.26
• IUPAC Name: sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate
• SMILES: CCCCC(Cc1ccc(OCCNC(=O)c2ccc(-c3cccc(C(OC)OCC)c3)cc2)cc1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C32H39NO6.Na/c1-4-6-8-27(31(35)36)21-23-11-17-29(18-12-23)39-20-19-33-30(34)25-15-13-24(14-16-25)26-9-7-10-28(22-26)32(37-3)38-5-2;/h7,9-18,22,27,32H,4-6,8,19-21H2,1-3H3,(H,33,34)(H,35,36);/q;+1/p-1
• InChIKey: NRTCDPMBPBRTOU-UHFFFAOYSA-M
• XLogP: 1.95
• TPSA: 96.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate?

The IUPAC name of sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate (CID 70024962) is sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate.

What is the SMILES notation for sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate?

The canonical SMILES for sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate is CCCCC(Cc1ccc(OCCNC(=O)c2ccc(-c3cccc(C(OC)OCC)c3)cc2)cc1)C(=O)[O-].[Na+].

What is the InChIKey of sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate?

The InChIKey is NRTCDPMBPBRTOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H39NO6.Na/c1-4-6-8-27(31(35)36)21-23-11-17-29(18-12-23)39-20-19-33-30(34)25-15-13-24(14-16-25)26-9-7-10-28(22-26)32(37-3)38-5-2;/h7,9-18,22,27,32H,4-6,8,19-21H2,1-3H3,(H,33,34)(H,35,36);/q;+1/p-1.

What are the key properties of sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate?

sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate has a molecular weight of 555.65 g/mol, XLogP of 1.95, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate is sourced from PubChem (CID 70024962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).