disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate

C19H13Cl2N5Na2O7S2 — CID 159105671

About disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate

disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (PubChem CID 159105671) has the molecular formula C19H13Cl2N5Na2O7S2 and a molecular weight of 604.36 g/mol. Its IUPAC name is disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
• PubChem CID: 159105671
• Molecular Formula: C19H13Cl2N5Na2O7S2
• Molecular Weight: 604.36 g/mol
• Exact Mass: 602.94
• IUPAC Name: disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
• SMILES: CC(=O)Nc1ccc(C=Cc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
• InChI: InChI=1S/C19H15Cl2N5O7S2.2Na/c1-10(27)22-13-6-4-11(15(8-13)34(28,29)30)2-3-12-5-7-14(9-16(12)35(31,32)33)23-19-25-17(20)24-18(21)26-19;;/h2-9H,1H3,(H,22,27)(H,28,29,30)(H,31,32,33)(H,23,24,25,26);;/q;2*+1/p-2
• InChIKey: KDVRYKWAQCWBTE-UHFFFAOYSA-L
• XLogP: -3.13
• TPSA: 194.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.36
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?

The IUPAC name of disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (CID 159105671) is disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.

What is the SMILES notation for disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?

The canonical SMILES for disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is CC(=O)Nc1ccc(C=Cc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].

What is the InChIKey of disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?

The InChIKey is KDVRYKWAQCWBTE-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H15Cl2N5O7S2.2Na/c1-10(27)22-13-6-4-11(15(8-13)34(28,29)30)2-3-12-5-7-14(9-16(12)35(31,32)33)23-19-25-17(20)24-18(21)26-19;;/h2-9H,1H3,(H,22,27)(H,28,29,30)(H,31,32,33)(H,23,24,25,26);;/q;2*+1/p-2.

What are the key properties of disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?

disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate has a molecular weight of 604.36 g/mol, XLogP of -3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is sourced from PubChem (CID 159105671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).