sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide

C32H42NNaO7 — CID 139706263

About sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide

sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide (PubChem CID 139706263) has the molecular formula C32H42NNaO7 and a molecular weight of 575.68 g/mol. Its IUPAC name is sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide.

Molecular Properties

• Compound Name: sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide
• PubChem CID: 139706263
• Molecular Formula: C32H42NNaO7
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.29
• IUPAC Name: sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide
• SMILES: CCCCCC(CC(=O)[N-]c1cc(CCCOC(=O)CCC(=O)O)ccc1C(C)(C)C)c1cccc2c1OCO2.[Na+]
• InChI: InChI=1S/C32H43NO7.Na/c1-5-6-7-11-23(24-12-8-13-27-31(24)40-21-39-27)20-28(34)33-26-19-22(14-15-25(26)32(2,3)4)10-9-18-38-30(37)17-16-29(35)36;/h8,12-15,19,23H,5-7,9-11,16-18,20-21H2,1-4H3,(H2,33,34,35,36);/q;+1/p-1
• InChIKey: DVSSWKXMOWSALF-UHFFFAOYSA-M
• XLogP: 4.34
• TPSA: 113.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide?

The IUPAC name of sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide (CID 139706263) is sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide.

What is the SMILES notation for sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide?

The canonical SMILES for sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide is CCCCCC(CC(=O)[N-]c1cc(CCCOC(=O)CCC(=O)O)ccc1C(C)(C)C)c1cccc2c1OCO2.[Na+].

What is the InChIKey of sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide?

The InChIKey is DVSSWKXMOWSALF-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H43NO7.Na/c1-5-6-7-11-23(24-12-8-13-27-31(24)40-21-39-27)20-28(34)33-26-19-22(14-15-25(26)32(2,3)4)10-9-18-38-30(37)17-16-29(35)36;/h8,12-15,19,23H,5-7,9-11,16-18,20-21H2,1-4H3,(H2,33,34,35,36);/q;+1/p-1.

What are the key properties of sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide?

sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide has a molecular weight of 575.68 g/mol, XLogP of 4.34, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide is sourced from PubChem (CID 139706263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).