barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate)

C28H40BaN2O12S2 — CID 88703021

About barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate)

barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate) (PubChem CID 88703021) has the molecular formula C28H40BaN2O12S2 and a molecular weight of 798.09 g/mol. Its IUPAC name is barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate).

Molecular Properties

• Compound Name: barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate)
• PubChem CID: 88703021
• Molecular Formula: C28H40BaN2O12S2
• Molecular Weight: 798.09 g/mol
• Exact Mass: 798.11
• IUPAC Name: barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate)
• SMILES: CCCCCN[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)[O-].CCCCCN[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)[O-].[Ba+2]
• InChI: InChI=1S/2C14H21NO6S.Ba/c2*1-2-3-4-9-15-13(14(16)17)10-11-5-7-12(8-6-11)21-22(18,19)20;/h2*5-8,13,15H,2-4,9-10H2,1H3,(H,16,17)(H,18,19,20);/q;;+2/p-2/t2*13-;/m00./s1
• InChIKey: ZYJFIQHEYDBMCD-DHHADUQMSA-L
• XLogP: 0.24
• TPSA: 231.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.09
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate)?

The IUPAC name of barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate) (CID 88703021) is barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate).

What is the SMILES notation for barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate)?

The canonical SMILES for barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate) is CCCCCN[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)[O-].CCCCCN[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)[O-].[Ba+2].

What is the InChIKey of barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate)?

The InChIKey is ZYJFIQHEYDBMCD-DHHADUQMSA-L. The full InChI is InChI=1S/2C14H21NO6S.Ba/c2*1-2-3-4-9-15-13(14(16)17)10-11-5-7-12(8-6-11)21-22(18,19)20;/h2*5-8,13,15H,2-4,9-10H2,1H3,(H,16,17)(H,18,19,20);/q;;+2/p-2/t2*13-;/m00./s1.

What are the key properties of barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate)?

barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate) has a molecular weight of 798.09 g/mol, XLogP of 0.24, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate) is sourced from PubChem (CID 88703021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).