tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate

C34H24N6Na4O12S8 — CID 25031440

About tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate

tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate (PubChem CID 25031440) has the molecular formula C34H24N6Na4O12S8 and a molecular weight of 1057.09 g/mol. Its IUPAC name is tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate
• PubChem CID: 25031440
• Molecular Formula: C34H24N6Na4O12S8
• Molecular Weight: 1057.09 g/mol
• Exact Mass: 1055.88
• IUPAC Name: tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate
• SMILES: O=S(=O)([O-])c1cc(N=C=S)ccc1/C=C/c1ccc(NC(=S)NCCNC(=S)Nc2ccc(/C=C/c3ccc(N=C=S)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H28N6O12S8.4Na/c41-57(42,43)29-15-25(37-19-53)9-5-21(29)1-3-23-7-11-27(17-31(23)59(47,48)49)39-33(55)35-13-14-36-34(56)40-28-12-8-24(32(18-28)60(50,51)52)4-2-22-6-10-26(38-20-54)16-30(22)58(44,45)46;;;;/h1-12,15-18H,13-14H2,(H2,35,39,55)(H2,36,40,56)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b3-1+,4-2+
• InChIKey: APJFVUMTYGRUJI-YWUQBMRFSA-J
• XLogP: -7.60
• TPSA: 301.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.09
LogP ≤ 5	-7.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate?

The IUPAC name of tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate (CID 25031440) is tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate.

What is the SMILES notation for tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate?

The canonical SMILES for tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate is O=S(=O)([O-])c1cc(N=C=S)ccc1/C=C/c1ccc(NC(=S)NCCNC(=S)Nc2ccc(/C=C/c3ccc(N=C=S)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate?

The InChIKey is APJFVUMTYGRUJI-YWUQBMRFSA-J. The full InChI is InChI=1S/C34H28N6O12S8.4Na/c41-57(42,43)29-15-25(37-19-53)9-5-21(29)1-3-23-7-11-27(17-31(23)59(47,48)49)39-33(55)35-13-14-36-34(56)40-28-12-8-24(32(18-28)60(50,51)52)4-2-22-6-10-26(38-20-54)16-30(22)58(44,45)46;;;;/h1-12,15-18H,13-14H2,(H2,35,39,55)(H2,36,40,56)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b3-1+,4-2+;;;;.

What are the key properties of tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate?

tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate has a molecular weight of 1057.09 g/mol, XLogP of -7.60, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-5-[2-[[4-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethylcarbamothioylamino]benzenesulfonate is sourced from PubChem (CID 25031440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).