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

C15H15Cl2N9O6S2 — CID 23532450

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

2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 23532450) has the molecular formula C15H15Cl2N9O6S2 and a molecular weight of 552.38 g/mol. Its IUPAC name is 2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• PubChem CID: 23532450
• Molecular Formula: C15H15Cl2N9O6S2
• Molecular Weight: 552.38 g/mol
• Exact Mass: 551.00
• IUPAC Name: 2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• SMILES: Cc1nc(Cl)nc(NCCNc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)n2)n1
• InChI: InChI=1S/C15H15Cl2N9O6S2/c1-7-20-11(16)23-13(21-7)18-4-5-19-14-24-12(17)25-15(26-14)22-9-6-8(33(27,28)29)2-3-10(9)34(30,31)32/h2-3,6H,4-5H2,1H3,(H,27,28,29)(H,30,31,32)(H,18,20,21,23)(H2,19,22,24,25,26)
• InChIKey: WRLZQQXIELYELB-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 222.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.38
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 23532450) is 2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

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

The canonical SMILES for 2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is Cc1nc(Cl)nc(NCCNc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)n2)n1.

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

The InChIKey is WRLZQQXIELYELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N9O6S2/c1-7-20-11(16)23-13(21-7)18-4-5-19-14-24-12(17)25-15(26-14)22-9-6-8(33(27,28)29)2-3-10(9)34(30,31)32/h2-3,6H,4-5H2,1H3,(H,27,28,29)(H,30,31,32)(H,18,20,21,23)(H2,19,22,24,25,26).

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

2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 552.38 g/mol, XLogP of 1.43, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 23532450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).