2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C27H25ClN8O10S3 — CID 20658965

About 2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 20658965) has the molecular formula C27H25ClN8O10S3 and a molecular weight of 753.20 g/mol. Its IUPAC name is 2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• PubChem CID: 20658965
• Molecular Formula: C27H25ClN8O10S3
• Molecular Weight: 753.20 g/mol
• Exact Mass: 752.05
• IUPAC Name: 2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• SMILES: Cc1cc(O)c2c(NNc3ccc(Nc4nc(Cl)nc(Nc5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)n4)cc3S(=O)(=O)O)c(N)c(C)cc2c1
• InChI: InChI=1S/C27H25ClN8O10S3/c1-12-7-14-9-13(2)23(29)24(22(14)19(37)8-12)36-35-17-5-3-15(10-21(17)49(44,45)46)30-26-32-25(28)33-27(34-26)31-18-11-16(47(38,39)40)4-6-20(18)48(41,42)43/h3-11,35-37H,29H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,30,31,32,33,34)
• InChIKey: DBAHJRDDXJVOEK-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 296.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.20
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

The IUPAC name of 2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 20658965) is 2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

What is the SMILES notation for 2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

The canonical SMILES for 2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is Cc1cc(O)c2c(NNc3ccc(Nc4nc(Cl)nc(Nc5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)n4)cc3S(=O)(=O)O)c(N)c(C)cc2c1.

What is the InChIKey of 2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

The InChIKey is DBAHJRDDXJVOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8O10S3/c1-12-7-14-9-13(2)23(29)24(22(14)19(37)8-12)36-35-17-5-3-15(10-21(17)49(44,45)46)30-26-32-25(28)33-27(34-26)31-18-11-16(47(38,39)40)4-6-20(18)48(41,42)43/h3-11,35-37H,29H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,30,31,32,33,34).

What are the key properties of 2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 753.20 g/mol, XLogP of 4.25, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 20658965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).