sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate

C23H13Cl2N6NaO5S — CID 53308118

About sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate (PubChem CID 53308118) has the molecular formula C23H13Cl2N6NaO5S and a molecular weight of 579.36 g/mol. Its IUPAC name is sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

• Compound Name: sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate
• PubChem CID: 53308118
• Molecular Formula: C23H13Cl2N6NaO5S
• Molecular Weight: 579.36 g/mol
• Exact Mass: 577.99
• IUPAC Name: sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate
• SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
• InChI: InChI=1S/C23H14Cl2N6O5S.Na/c24-21-29-22(25)31-23(30-21)28-11-5-3-4-10(8-11)27-14-9-15(37(34,35)36)18(26)17-16(14)19(32)12-6-1-2-7-13(12)20(17)33;/h1-9,27H,26H2,(H,34,35,36)(H,28,29,30,31);/q;+1/p-1
• InChIKey: FZKKCSCTZRPZIE-UHFFFAOYSA-M
• XLogP: 0.93
• TPSA: 180.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.36
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate?

The IUPAC name of sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate (CID 53308118) is sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate.

What is the SMILES notation for sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate?

The canonical SMILES for sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].

What is the InChIKey of sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate?

The InChIKey is FZKKCSCTZRPZIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H14Cl2N6O5S.Na/c24-21-29-22(25)31-23(30-21)28-11-5-3-4-10(8-11)27-14-9-15(37(34,35)36)18(26)17-16(14)19(32)12-6-1-2-7-13(12)20(17)33;/h1-9,27H,26H2,(H,34,35,36)(H,28,29,30,31);/q;+1/p-1.

What are the key properties of sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate?

sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 579.36 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 53308118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).