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

C23H12Cl2N6NaO8S2- — CID 56845130

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

sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate (PubChem CID 56845130) has the molecular formula C23H12Cl2N6NaO8S2- and a molecular weight of 658.41 g/mol. Its IUPAC name is sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

• Compound Name: sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate
• PubChem CID: 56845130
• Molecular Formula: C23H12Cl2N6NaO8S2-
• Molecular Weight: 658.41 g/mol
• Exact Mass: 656.94
• IUPAC Name: sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate
• SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
• InChI: InChI=1S/C23H14Cl2N6O8S2.Na/c24-21-29-22(25)31-23(30-21)28-12-7-9(5-6-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33;/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31);/q;+1/p-2
• InChIKey: DOMKJRBNQVWUKS-UHFFFAOYSA-L
• XLogP: -0.16
• TPSA: 237.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.41
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate?

The IUPAC name of sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate (CID 56845130) is sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-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]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate?

The canonical SMILES for sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(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]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate?

The InChIKey is DOMKJRBNQVWUKS-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H14Cl2N6O8S2.Na/c24-21-29-22(25)31-23(30-21)28-12-7-9(5-6-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33;/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31);/q;+1/p-2.

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

sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 658.41 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 14 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]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 56845130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).