disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide)

C13H13I2NNa2O10S2 — CID 157182784

About disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide)

disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide) (PubChem CID 157182784) has the molecular formula C13H13I2NNa2O10S2 and a molecular weight of 707.17 g/mol. Its IUPAC name is disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide)
• PubChem CID: 157182784
• Molecular Formula: C13H13I2NNa2O10S2
• Molecular Weight: 707.17 g/mol
• Exact Mass: 706.79
• IUPAC Name: disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide)
• SMILES: O=S(=O)=O.O=S(=O)=O.[CH2-]C([CH2-])C(=O)Oc1c(I)cc(CC(N)C(=O)O)cc1I.[Na+].[Na+]
• InChI: InChI=1S/C13H13I2NO4.2Na.2O3S/c1-6(2)13(19)20-11-8(14)3-7(4-9(11)15)5-10(16)12(17)18;;;2*1-4(2)3/h3-4,6,10H,1-2,5,16H2,(H,17,18);;;;/q-2;2*+1
• InChIKey: SLHKWSLMTMTPEH-UHFFFAOYSA-N
• XLogP: -5.96
• TPSA: 192.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.17
LogP ≤ 5	-5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide)?

The IUPAC name of disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide) (CID 157182784) is disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide).

What is the SMILES notation for disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide)?

The canonical SMILES for disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide) is O=S(=O)=O.O=S(=O)=O.[CH2-]C([CH2-])C(=O)Oc1c(I)cc(CC(N)C(=O)O)cc1I.[Na+].[Na+].

What is the InChIKey of disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide)?

The InChIKey is SLHKWSLMTMTPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I2NO4.2Na.2O3S/c1-6(2)13(19)20-11-8(14)3-7(4-9(11)15)5-10(16)12(17)18;;;2*1-4(2)3/h3-4,6,10H,1-2,5,16H2,(H,17,18);;;;/q-2;2*+1;;.

What are the key properties of disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide)?

disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide) has a molecular weight of 707.17 g/mol, XLogP of -5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide) is sourced from PubChem (CID 157182784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).