1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

C24H17ClN6O8S2 — CID 88944976

About 1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 88944976) has the molecular formula C24H17ClN6O8S2 and a molecular weight of 617.02 g/mol. Its IUPAC name is 1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
• PubChem CID: 88944976
• Molecular Formula: C24H17ClN6O8S2
• Molecular Weight: 617.02 g/mol
• Exact Mass: 616.02
• IUPAC Name: 1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
• SMILES: Cc1nc(Cl)nc(Nc2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)c(S(=O)(=O)O)c2)n1
• InChI: InChI=1S/C24H17ClN6O8S2/c1-10-27-23(25)31-24(28-10)29-11-6-7-14(16(8-11)40(34,35)36)30-15-9-17(41(37,38)39)20(26)19-18(15)21(32)12-4-2-3-5-13(12)22(19)33/h2-9,30H,26H2,1H3,(H,34,35,36)(H,37,38,39)(H,27,28,29,31)
• InChIKey: HZJAMOQYYBXYEZ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 231.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.02
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?

The IUPAC name of 1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 88944976) is 1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.

What is the SMILES notation for 1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?

The canonical SMILES for 1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is Cc1nc(Cl)nc(Nc2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)c(S(=O)(=O)O)c2)n1.

What is the InChIKey of 1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?

The InChIKey is HZJAMOQYYBXYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN6O8S2/c1-10-27-23(25)31-24(28-10)29-11-6-7-14(16(8-11)40(34,35)36)30-15-9-17(41(37,38)39)20(26)19-18(15)21(32)12-4-2-3-5-13(12)22(19)33/h2-9,30H,26H2,1H3,(H,34,35,36)(H,37,38,39)(H,27,28,29,31).

What are the key properties of 1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?

1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 617.02 g/mol, XLogP of 3.17, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 88944976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).