2-[[4-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C17H20N8O6S2 — CID 87287215

About 2-[[4-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-[[4-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 87287215) has the molecular formula C17H20N8O6S2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 2-[[4-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• PubChem CID: 87287215
• Molecular Formula: C17H20N8O6S2
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.09
• IUPAC Name: 2-[[4-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• SMILES: NCCNc1nc(NCc2ccccn2)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
• InChI: InChI=1S/C17H20N8O6S2/c18-6-8-20-15-23-16(21-10-11-3-1-2-7-19-11)25-17(24-15)22-13-9-12(32(26,27)28)4-5-14(13)33(29,30)31/h1-5,7,9H,6,8,10,18H2,(H,26,27,28)(H,29,30,31)(H3,20,21,22,23,24,25)
• InChIKey: ZJHAKFOYSZNMOV-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 222.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 87287215) is 2-[[4-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

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

The canonical SMILES for 2-[[4-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is NCCNc1nc(NCc2ccccn2)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1.

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

The InChIKey is ZJHAKFOYSZNMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O6S2/c18-6-8-20-15-23-16(21-10-11-3-1-2-7-19-11)25-17(24-15)22-13-9-12(32(26,27)28)4-5-14(13)33(29,30)31/h1-5,7,9H,6,8,10,18H2,(H,26,27,28)(H,29,30,31)(H3,20,21,22,23,24,25).

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

2-[[4-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 496.53 g/mol, XLogP of 0.49, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 87287215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).