disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate)

C40H30N4Na2O18S4 — CID 171370511

About disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate)

disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate) (PubChem CID 171370511) has the molecular formula C40H30N4Na2O18S4 and a molecular weight of 1028.94 g/mol. Its IUPAC name is disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate).

Molecular Properties

• Compound Name: disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate)
• PubChem CID: 171370511
• Molecular Formula: C40H30N4Na2O18S4
• Molecular Weight: 1028.94 g/mol
• Exact Mass: 1028.02
• IUPAC Name: disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate)
• SMILES: CC(=O)Nc1ccc(C=Cc2ccc(N3C(=O)C=CC3=O)cc2S(=O)(=O)O)c(S(=O)(=O)[O-])c1.CC(=O)Nc1ccc(C=Cc2ccc(N3C(=O)C=CC3=O)cc2S(=O)(=O)O)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
• InChI: InChI=1S/2C20H16N2O9S2.2Na/c2*1-12(23)21-15-6-4-13(17(10-15)32(26,27)28)2-3-14-5-7-16(11-18(14)33(29,30)31)22-19(24)8-9-20(22)25;;/h2*2-11H,1H3,(H,21,23)(H,26,27,28)(H,29,30,31);;/q;;2*+1/p-2
• InChIKey: GCERAPCDAFNHKV-UHFFFAOYSA-L
• XLogP: -3.20
• TPSA: 356.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.94
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate)?

The IUPAC name of disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate) (CID 171370511) is disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate).

What is the SMILES notation for disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate)?

The canonical SMILES for disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate) is CC(=O)Nc1ccc(C=Cc2ccc(N3C(=O)C=CC3=O)cc2S(=O)(=O)O)c(S(=O)(=O)[O-])c1.CC(=O)Nc1ccc(C=Cc2ccc(N3C(=O)C=CC3=O)cc2S(=O)(=O)O)c(S(=O)(=O)[O-])c1.[Na+].[Na+].

What is the InChIKey of disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate)?

The InChIKey is GCERAPCDAFNHKV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H16N2O9S2.2Na/c2*1-12(23)21-15-6-4-13(17(10-15)32(26,27)28)2-3-14-5-7-16(11-18(14)33(29,30)31)22-19(24)8-9-20(22)25;;/h2*2-11H,1H3,(H,21,23)(H,26,27,28)(H,29,30,31);;/q;;2*+1/p-2.

What are the key properties of disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate)?

disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate) has a molecular weight of 1028.94 g/mol, XLogP of -3.20, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate) is sourced from PubChem (CID 171370511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).