4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid

C28H26Cl2N10O6S2 — CID 44551130

About 4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid

4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid (PubChem CID 44551130) has the molecular formula C28H26Cl2N10O6S2 and a molecular weight of 733.62 g/mol. Its IUPAC name is 4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid
• PubChem CID: 44551130
• Molecular Formula: C28H26Cl2N10O6S2
• Molecular Weight: 733.62 g/mol
• Exact Mass: 732.09
• IUPAC Name: 4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid
• SMILES: O=S(=O)(O)c1cc(S(=O)(=O)O)c(Nc2nc(Cl)nc(NCCc3ccccc3)n2)cc1Nc1nc(Cl)nc(NCCc2ccccc2)n1
• InChI: InChI=1S/C28H26Cl2N10O6S2/c29-23-35-25(31-13-11-17-7-3-1-4-8-17)39-27(37-23)33-19-15-20(22(48(44,45)46)16-21(19)47(41,42)43)34-28-38-24(30)36-26(40-28)32-14-12-18-9-5-2-6-10-18/h1-10,15-16H,11-14H2,(H,41,42,43)(H,44,45,46)(H2,31,33,35,37,39)(H2,32,34,36,38,40)
• InChIKey: YDHUUOMRKMKKQW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 234.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.62
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid?

The IUPAC name of 4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid (CID 44551130) is 4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid.

What is the SMILES notation for 4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid?

The canonical SMILES for 4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)O)c(Nc2nc(Cl)nc(NCCc3ccccc3)n2)cc1Nc1nc(Cl)nc(NCCc2ccccc2)n1.

What is the InChIKey of 4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid?

The InChIKey is YDHUUOMRKMKKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N10O6S2/c29-23-35-25(31-13-11-17-7-3-1-4-8-17)39-27(37-23)33-19-15-20(22(48(44,45)46)16-21(19)47(41,42)43)34-28-38-24(30)36-26(40-28)32-14-12-18-9-5-2-6-10-18/h1-10,15-16H,11-14H2,(H,41,42,43)(H,44,45,46)(H2,31,33,35,37,39)(H2,32,34,36,38,40).

What are the key properties of 4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid?

4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid has a molecular weight of 733.62 g/mol, XLogP of 4.65, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid is sourced from PubChem (CID 44551130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).